Metabolite Dabigatran M396

Name
Dabigatran M396
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
M69580F9QS
CAS number
Not Available
Weight
Average: 395.419
Monoisotopic: 395.159354176
Chemical Formula
C20H21N5O4
InChI Key
RDBOPNWKRCXFMD-UHFFFAOYSA-N
InChI
InChI=1S/C20H21N5O4/c1-13(26)22-12-18-23-15-11-14(6-7-16(15)24(18)2)20(29)25(10-8-19(27)28)17-5-3-4-9-21-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,26)(H,27,28)
IUPAC Name
3-{1-[2-(acetamidomethyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoic acid
SMILES
CN1C(CNC(C)=O)=NC2=C1C=CC(=C2)C(=O)N(CCC(O)=O)C1=NC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-1149000000-ea05f698667e0b7d7c29
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fmi-0089000000-24f129ed38ea7df31437
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-0169000000-31284f3f6ddfbe6d0f77
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pi0-0098000000-0e1c7c057cf8e67deccd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00m3-2492000000-83997a209a81ad5f2bab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kdl-5394000000-82aa22c0044b797b0d2f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.17137
predicted
DeepCCS 1.0 (2019)
[M+H]+198.86436
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.02553
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.201 mg/mLALOGPS
logP1ALOGPS
logP-0.15Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.32Chemaxon
pKa (Strongest Basic)4.06Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area117.42 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity104.7 m3·mol-1Chemaxon
Polarizability41.19 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon