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

• ChemBase编号: 754716
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CCO)C)(C(=O)O)CC)C
• Canonical SMILES: OCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)C
• InChI: InChI=1S/C19H28N2O5/c1-5-19(18(24)25)12-15(17(23)20(2)10-11-22)16(21(19)3)13-6-8-14(26-4)9-7-13/h6-9,15-16,22H,5,10-12H2,1-4H3,(H,24,25)/t15-,16-,19-/m0/s1
• InChIKey: ZGWBXRZJARQDQX-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3748372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5340126
• LogD (pH = 7.4): -1.5346738
• Log P: -1.534013
• 摩尔折射率: 97.3361 cm^3
• 极化性: 38.112267 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.94
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7