methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 367672
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1ncncc1)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1Cl)C(=O)NCc1ccncn1
• InChI: InChI=1S/C20H23ClN4O3/c1-20(19(27)28-3)10-15(18(26)23-11-13-8-9-22-12-24-13)17(25(20)2)14-6-4-5-7-16(14)21/h4-9,12,15,17H,10-11H2,1-3H3,(H,23,26)/t15-,17-,20-/m0/s1
• InChIKey: GGTCGXXCKAFCBO-KNBMTAEXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-{[(4-pyrimidinylmethyl)amino]carbonyl}-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.258074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95175177
• LogD (pH = 7.4): 1.8862804
• Log P: 1.9306715
• 摩尔折射率: 105.4885 cm^3
• 极化性: 41.218586 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.02
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5