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

• ChemBase编号: 585642
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C17H24N8O2/c1-2-3-7-24-14-6-8-23(10-12(14)4-5-15(24)26)17(27)13-9-18-20-16(13)25-11-19-21-22-25/h9,11-12,14H,2-8,10H2,1H3,(H,18,20)/t12-,14+/m0/s1
• InChIKey: IIDUSOSSQYZFLU-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.996159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.05645108
• LogD (pH = 7.4): 0.05646711
• Log P: 0.05646842
• 摩尔折射率: 102.1016 cm^3
• 极化性: 36.608475 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.81
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5