(4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 724541
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c(nc(nc3)C)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H26N6O2/c1-13-17(10-22-14(2)24-13)20(28)25-7-6-18-15(11-25)3-4-19(27)26(18)8-5-16-9-21-12-23-16/h9-10,12,15,18H,3-8,11H2,1-2H3,(H,21,23)/t15-,18+/m0/s1
• InChIKey: FJPQZYIWYKNDOJ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3924971
• LogD (pH = 7.4): -0.57261074
• Log P: -0.5187015
• 摩尔折射率: 104.917 cm^3
• 极化性: 39.520485 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.51
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4