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

• ChemBase编号: 596565
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1(CC1)CC)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC1(CC)CC1)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-5-20(11-12-20)22-18(24)16-13-21(6-2,19(25)26)23(3)17(16)14-7-9-15(27-4)10-8-14/h7-10,16-17H,5-6,11-13H2,1-4H3,(H,22,24)(H,25,26)/t16-,17-,21-/m0/s1
• InChIKey: VKGAQJWARCIYFH-FIKGOQFSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4742877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2012071
• LogD (pH = 7.4): 0.20020199
• Log P: 0.20120168
• 摩尔折射率: 102.5205 cm^3
• 极化性: 40.421505 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -6.26
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7