(2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 337776
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NC1CCC1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O)NC1CCC1
• InChI: InChI=1S/C18H23ClN2O3/c1-18(17(23)24)10-14(16(22)20-13-4-3-5-13)15(21(18)2)11-6-8-12(19)9-7-11/h6-9,13-15H,3-5,10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,18-/m0/s1
• InChIKey: FTIUTURNRSGRBB-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-[(cyclobutylamino)carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5816875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08392905
• LogD (pH = 7.4): 0.07734935
• Log P: 0.08389316
• 摩尔折射率: 91.7769 cm^3
• 极化性: 36.10737 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.29
• LOG S: -5.78
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4