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

• ChemBase编号: 504174
• 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(CCOC)C)(C(=O)O)CC)C
• Canonical SMILES: COCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)C
• InChI: InChI=1S/C20H30N2O5/c1-6-20(19(24)25)13-16(18(23)21(2)11-12-26-4)17(22(20)3)14-7-9-15(27-5)10-8-14/h7-10,16-17H,6,11-13H2,1-5H3,(H,24,25)/t16-,17-,20-/m0/s1
• InChIKey: FLHBAEKJBHFQJS-ZWOKBUDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2961856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.89090836
• LogD (pH = 7.4): -0.891574
• Log P: -0.8909119
• 摩尔折射率: 102.0873 cm^3
• 极化性: 40.01813 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.81
• LOG S: -5.58
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 8