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

• ChemBase编号: 717242
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H28N4OS/c1-15(2)24-22(28)21-12-18(14-27(21)13-17-8-6-7-16(3)11-17)29-23-25-19-9-4-5-10-20(19)26-23/h4-11,15,18,21H,12-14H2,1-3H3,(H,24,28)(H,25,26)/t18-,21-/m0/s1
• InChIKey: SUXUBKSPKPRGKI-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.436276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.015003
• LogD (pH = 7.4): 3.770254
• Log P: 4.3712583
• 摩尔折射率: 119.3318 cm^3
• 极化性: 47.683132 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.69
• LOG S: -4.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5