(3S,4R)-N-(4-chloro-2-methylphenyl)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 702155
• 分子式: C16H24ClN3O3S
• 平均质量: 373.89806
• 单一同位素质量: 373.12269032
• SMILES: N1(C(=O)Nc2c(cc(cc2)Cl)C)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H24ClN3O3S/c1-10(2)13-8-20(9-15(13)19-24(4,22)23)16(21)18-14-6-5-12(17)7-11(14)3/h5-7,10,13,15,19H,8-9H2,1-4H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: FQGPTFHCNGVRQR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(4-chloro-2-methylphenyl)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4S)-N-(4-chloro-2-methylphenyl)-3-isopropyl-4-methanesulfonamidopyrrolidine-1-carboxamide
• 别名: (3R*,4S*)-N-(4-chloro-2-methylphenyl)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.391402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1182387
• LogD (pH = 7.4): 2.1178515
• Log P: 2.1182437
• 摩尔折射率: 96.3643 cm^3
• 极化性: 37.51137 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3