methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 588846
• 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(=O)N2CCCCC2)[C@@H]1c1ccc(cc1)Cl)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H27ClN2O3/c1-20(19(25)26-3)13-16(18(24)23-11-5-4-6-12-23)17(22(20)2)14-7-9-15(21)10-8-14/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17-,20-/m0/s1
• InChIKey: GQRQFPYXMCVGRC-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-(1-piperidinylcarbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0875576
• LogD (pH = 7.4): 3.0714502
• Log P: 3.122279
• 摩尔折射率: 101.7725 cm^3
• 极化性: 40.02689 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3