methyl (2S,4R)-4-(2,6-dimethylpyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 717488
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc(nc(c2)C)C)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C14H20N4O3/c1-8-5-11(16-9(2)15-8)13(19)17-10-6-12(14(20)21-4)18(3)7-10/h5,10,12H,6-7H2,1-4H3,(H,17,19)/t10-,12+/m1/s1
• InChIKey: IJGVHVCXLRQHCC-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2,6-dimethylpyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,6-dimethylpyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(2,6-dimethylpyrimidin-4-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.20342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4779763
• LogD (pH = 7.4): -0.10586689
• Log P: -0.09829403
• 摩尔折射率: 76.726 cm^3
• 极化性: 29.424305 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.23
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4