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

• ChemBase编号: 740767
• 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(=O)N(CCO)C)C[C@]1(C(=O)O)C)c1c(C)cccc1)C
• Canonical SMILES: OCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)C
• InChI: InChI=1S/C18H26N2O4/c1-12-7-5-6-8-13(12)15-14(16(22)19(3)9-10-21)11-18(2,17(23)24)20(15)4/h5-8,14-15,21H,9-11H2,1-4H3,(H,23,24)/t14-,15-,18-/m0/s1
• InChIKey: QXLXQIJRQDMVPY-MPGHIAIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7101096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3854587
• LogD (pH = 7.4): -1.3857318
• Log P: -1.3854278
• 摩尔折射率: 91.3901 cm^3
• 极化性: 35.501427 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -4.74
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5