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

• ChemBase编号: 368356
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1([C@H]([C@@H](C(=O)NC2CCCC2)C[C@]1(C(=O)OC)C)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H27ClN2O3/c1-20(19(25)26-3)12-15(18(24)22-13-8-4-5-9-13)17(23(20)2)14-10-6-7-11-16(14)21/h6-7,10-11,13,15,17H,4-5,8-9,12H2,1-3H3,(H,22,24)/t15-,17-,20-/m0/s1
• InChIKey: NDBBCOHHBYAJGF-KNBMTAEXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4193857
• LogD (pH = 7.4): 3.3580394
• Log P: 3.4029386
• 摩尔折射率: 101.147 cm^3
• 极化性: 40.03187 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: -3.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4