(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 355453
• 分子式: C25H30N4OS
• 平均质量: 434.5969
• 单一同位素质量: 434.2140326
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1ccc(cc1)C(C)C)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(C)C)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C25H30N4OS/c1-16(2)18-9-7-17(8-10-18)14-29-15-20(13-23(29)24(30)26-19-11-12-19)31-25-27-21-5-3-4-6-22(21)28-25/h3-10,16,19-20,23H,11-15H2,1-2H3,(H,26,30)(H,27,28)/t20-,23-/m0/s1
• InChIKey: BRFQLBYHWIJTPE-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-isopropylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(4-isopropylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5887551
• LogD (pH = 7.4): 4.3080463
• Log P: 4.7950277
• 摩尔折射率: 126.5252 cm^3
• 极化性: 50.63552 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.14
• LOG S: -5.9
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6