(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(pentan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 319979
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC(CC)CC)(C(=O)O)CC)C
• Canonical SMILES: CCC(NC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)CC
• InChI: InChI=1S/C21H32N2O4/c1-6-15(7-2)22-19(24)17-13-21(8-3,20(25)26)23(4)18(17)14-9-11-16(27-5)12-10-14/h9-12,15,17-18H,6-8,13H2,1-5H3,(H,22,24)(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: FDZPCEOKWMPJNP-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5542785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7509773
• LogD (pH = 7.4): 0.7501327
• Log P: 0.75098085
• 摩尔折射率: 104.3625 cm^3
• 极化性: 41.145634 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -6.71
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8