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

• ChemBase编号: 743945
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1ncncc1)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCc1ccncn1
• InChI: InChI=1S/C21H26N4O3/c1-14-7-5-6-8-16(14)18-17(11-21(2,25(18)3)20(27)28-4)19(26)23-12-15-9-10-22-13-24-15/h5-10,13,17-18H,11-12H2,1-4H3,(H,23,26)/t17-,18-,21-/m0/s1
• InChIKey: QLECVUPOBPVAHY-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24376363
• LogD (pH = 7.4): 1.429582
• Log P: 1.8400481
• 摩尔折射率: 105.7249 cm^3
• 极化性: 41.0849 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: 1.67
• LOG S: -2.88
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5