(2S,4S,5R)-2-ethyl-4-[(3-hydroxypropyl)(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 417781
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CCCO)C)(C(=O)O)CC)C
• Canonical SMILES: OCCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)C
• InChI: InChI=1S/C20H30N2O5/c1-5-20(19(25)26)13-16(18(24)21(2)11-6-12-23)17(22(20)3)14-7-9-15(27-4)10-8-14/h7-10,16-17,23H,5-6,11-13H2,1-4H3,(H,25,26)/t16-,17-,20-/m0/s1
• InChIKey: KRGOAFOOWBYIEV-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-4-[(3-hydroxypropyl)(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-4-[(3-hydroxypropyl)(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-4-{[(3-hydroxypropyl)(methyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3821061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4740512
• LogD (pH = 7.4): -1.474712
• Log P: -1.4740515
• 摩尔折射率: 102.2015 cm^3
• 极化性: 39.947296 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -4.97
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 8