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

• ChemBase编号: 336017
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCc1ncncc1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NCc1ccncn1
• InChI: InChI=1S/C20H23ClN4O3/c1-20(19(27)28-3)10-16(18(26)23-11-15-8-9-22-12-24-15)17(25(20)2)13-4-6-14(21)7-5-13/h4-9,12,16-17H,10-11H2,1-3H3,(H,23,26)/t16-,17-,20-/m0/s1
• InChIKey: RLXKTYKBIDDPAB-ZWOKBUDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.258316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9647692
• LogD (pH = 7.4): 1.8876784
• Log P: 1.9306715
• 摩尔折射率: 105.4885 cm^3
• 极化性: 41.21365 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: -3.35
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5