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

• ChemBase编号: 688393
• 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)NC(CO)(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC(CO)(C)C)C(=O)O
• InChI: InChI=1S/C20H30N2O5/c1-6-20(18(25)26)11-15(17(24)21-19(2,3)12-23)16(22(20)4)13-7-9-14(27-5)10-8-13/h7-10,15-16,23H,6,11-12H2,1-5H3,(H,21,24)(H,25,26)/t15-,16-,20-/m0/s1
• InChIKey: GDYGGWYJXIJKEU-FTRWYGJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4260682
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0604343
• LogD (pH = 7.4): -1.0614431
• Log P: -1.0604422
• 摩尔折射率: 101.4964 cm^3
• 极化性: 39.947296 Å^3
• 极化表面积: 99.1 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: 3
• Log P: 1.33
• LOG S: -5.17
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7