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

• ChemBase编号: 490023
• 分子式: C14H20N4O5
• 平均质量: 324.3324
• 单一同位素质量: 324.14336976
• SMILES: n1c(nc(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)cc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)OC)C
• InChI: InChI=1S/C14H20N4O5/c1-18-7-8(5-10(18)13(20)22-3)15-12(19)9-6-11(21-2)17-14(16-9)23-4/h6,8,10H,5,7H2,1-4H3,(H,15,19)/t8-,10-/m0/s1
• InChIKey: DRYSHJNNQBMEGI-WPRPVWTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.382731
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0734934
• LogD (pH = 7.4): 0.26392603
• Log P: 0.2704832
• 摩尔折射率: 80.696 cm^3
• 极化性: 31.031881 Å^3
• 极化表面积: 102.88 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: 8
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 102.88 Å^2
• 可自由旋转的化学键: 6