(2S,4R)-4-hydroxy-N-[4-methoxy-2-(2-methylpropanamido)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 778439
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C(=O)(Nc1c(NC(=O)C(C)C)cc(cc1)OC)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C16H23N3O4/c1-9(2)15(21)19-13-7-11(23-3)4-5-12(13)18-16(22)14-6-10(20)8-17-14/h4-5,7,9-10,14,17,20H,6,8H2,1-3H3,(H,18,22)(H,19,21)/t10-,14+/m1/s1
• InChIKey: KJJQBADFTCOTKZ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-[4-methoxy-2-(2-methylpropanamido)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-[4-methoxy-2-(2-methylpropanamido)phenyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-hydroxy-N-[2-(isobutyrylamino)-4-methoxyphenyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.297864
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4439266
• LogD (pH = 7.4): -0.8732231
• Log P: 0.5130241
• 摩尔折射率: 88.1871 cm^3
• 极化性: 33.266167 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.27
• LOG S: -2.62
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5