(2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 753521
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1([C@H]([C@@H](C(=O)N2CCC(CC2)CO)C[C@]1(C(=O)O)C)c1c(Cl)cccc1)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O
• InChI: InChI=1S/C20H27ClN2O4/c1-20(19(26)27)11-15(18(25)23-9-7-13(12-24)8-10-23)17(22(20)2)14-5-3-4-6-16(14)21/h3-6,13,15,17,24H,7-12H2,1-2H3,(H,26,27)/t15-,17-,20-/m0/s1
• InChIKey: YRYQGBZFFZNIKW-KNBMTAEXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]carbonyl}-1,2-dimethylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.5716885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8243255
• LogD (pH = 7.4): -0.8298466
• Log P: -0.8243688
• 摩尔折射率: 103.4037 cm^3
• 极化性: 40.43158 Å^3
• 极化表面积: 81.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -5.82
• 极化表面积: 81.08 Å^2