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

• ChemBase编号: 370936
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCc1ncncc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCc1ccncn1)C(=O)O
• InChI: InChI=1S/C21H26N4O4/c1-4-21(20(27)28)11-17(19(26)23-12-15-9-10-22-13-24-15)18(25(21)2)14-5-7-16(29-3)8-6-14/h5-10,13,17-18H,4,11-12H2,1-3H3,(H,23,26)(H,27,28)/t17-,18-,21-/m0/s1
• InChIKey: YHXAJFWTPUMJID-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-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-{[(pyrimidin-4-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.5461934
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1852646
• LogD (pH = 7.4): -1.1860657
• Log P: -1.185253
• 摩尔折射率: 106.9018 cm^3
• 极化性: 41.60448 Å^3
• 极化表面积: 104.65 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: 0.45
• LOG S: -4.56
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7