(2S,4S,5R)-4-[(2-methoxyethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 371994
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCCOC)c1c(C)cccc1)C
• Canonical SMILES: COCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-12-7-5-6-8-13(12)15-14(16(21)19-9-10-24-4)11-18(2,17(22)23)20(15)3/h5-8,14-15H,9-11H2,1-4H3,(H,19,21)(H,22,23)/t14-,15-,18-/m0/s1
• InChIKey: AFXZRHXZFSFSSU-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[(2-methoxyethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-[(2-methoxyethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-{[(2-methoxyethyl)amino]carbonyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5577637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9660348
• LogD (pH = 7.4): -0.9663385
• Log P: -0.9660161
• 摩尔折射率: 91.2446 cm^3
• 极化性: 35.572517 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -4.88
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6