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

• ChemBase编号: 566429
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCc1nocc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCc1nocc1)C(=O)O
• InChI: InChI=1S/C20H25N3O5/c1-4-20(19(25)26)11-16(18(24)21-12-14-9-10-28-22-14)17(23(20)2)13-5-7-15(27-3)8-6-13/h5-10,16-17H,4,11-12H2,1-3H3,(H,21,24)(H,25,26)/t16-,17-,20-/m0/s1
• InChIKey: JXSQWAVVGYBTTK-ZWOKBUDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4610366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8969934
• LogD (pH = 7.4): -0.89790785
• Log P: -0.896997
• 摩尔折射率: 101.6795 cm^3
• 极化性: 39.408207 Å^3
• 极化表面积: 104.9 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: 7
• 质子供体: 2
• Log P: 0.86
• LOG S: -4.83
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 7