methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclopentylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate

• ChemBase编号: 403001
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NC1CCCC1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H27ClN2O3/c1-20(19(25)26-3)12-16(18(24)22-15-6-4-5-7-15)17(23(20)2)13-8-10-14(21)11-9-13/h8-11,15-17H,4-7,12H2,1-3H3,(H,22,24)/t16-,17-,20-/m0/s1
• InChIKey: MFOLWGWQAPVHDU-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclopentylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclopentylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-[(cyclopentylamino)carbonyl]-1,2-dimethyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.935243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4314618
• LogD (pH = 7.4): 3.3593502
• Log P: 3.4029386
• 摩尔折射率: 101.147 cm^3
• 极化性: 40.02689 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4