(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 432253
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4OS/c1-14-6-5-7-15(10-14)12-25-13-16(11-19(25)20(26)22-2)27-21-23-17-8-3-4-9-18(17)24-21/h3-10,16,19H,11-13H2,1-2H3,(H,22,26)(H,23,24)/t16-,19-/m0/s1
• InChIKey: ZXFFIWWHQOHAEC-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-methyl-1-(3-methylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.43599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.353543
• LogD (pH = 7.4): 3.0830884
• Log P: 3.5978754
• 摩尔折射率: 110.1644 cm^3
• 极化性: 43.991882 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -3.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5