3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methyl-1H-1,3-benzodiazol-6-yl)benzamide

• ChemBase ID: 712896
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c([nH]c2c1ccc(NC(=O)c1cc(CN3C[C@H](CC3)O)ccc1)c2)C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C20H22N4O2/c1-13-21-18-6-5-16(10-19(18)22-13)23-20(26)15-4-2-3-14(9-15)11-24-8-7-17(25)12-24/h2-6,9-10,17,25H,7-8,11-12H2,1H3,(H,21,22)(H,23,26)/t17-/m0/s1
• InChIKey: ZBGNXWRLYAVJPM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methyl-1H-1,3-benzodiazol-6-yl)benzamide
• IUPAC Traditional name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methyl-3H-1,3-benzodiazol-5-yl)benzamide
• Synonyms: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methyl-1H-benzimidazol-6-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.447903
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4712749
• LogD (pH = 7.4): 1.0497335
• Log P: 1.6739502
• Molar Refractivity: 102.3443 cm^3
• Polarizability: 39.640457 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.18
• LOG S: -3.61
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4