(2S)-N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 471280
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: n1(c2c(CNC(=O)[C@H]3NC(=O)CC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H17N5O2/c24-16-8-7-14(22-16)18(25)20-10-12-4-3-9-19-17(12)23-11-21-13-5-1-2-6-15(13)23/h1-6,9,11,14H,7-8,10H2,(H,20,25)(H,22,24)/t14-/m0/s1
• InChIKey: MLKOJXJZSOMDTQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-5-oxo-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.237043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6515524
• LogD (pH = 7.4): 0.79393023
• Log P: 0.79621464
• Molar Refractivity: 101.48 cm^3
• Polarizability: 36.081673 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -1.89
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4