(2S,4S,5R)-2-ethyl-4-[ethyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 759702
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CC)C)(C(=O)O)CC)C
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)C
• InChI: InChI=1S/C19H28N2O4/c1-6-19(18(23)24)12-15(17(22)20(3)7-2)16(21(19)4)13-8-10-14(25-5)11-9-13/h8-11,15-16H,6-7,12H2,1-5H3,(H,23,24)/t15-,16-,19-/m0/s1
• InChIKey: GGYPKVASHKDFKW-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4652075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48707145
• LogD (pH = 7.4): -0.48772654
• Log P: -0.48706767
• 摩尔折射率: 95.7924 cm^3
• 极化性: 37.468662 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.04
• LOG S: -5.55
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6