(4aS,8aR)-6-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 573843
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H26N6O2/c1-13-16(11-23(2)22-13)19(27)24-7-6-17-14(10-24)3-4-18(26)25(17)8-5-15-9-20-12-21-15/h9,11-12,14,17H,3-8,10H2,1-2H3,(H,20,21)/t14-,17+/m0/s1
• InChIKey: DCFVKWFTDGVFPN-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1,3-dimethylpyrazole-4-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1,3-dimethyl-1H-pyrazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5089421
• LogD (pH = 7.4): -0.77178574
• Log P: -0.7197785
• 摩尔折射率: 112.5317 cm^3
• 极化性: 38.12047 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.5
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4