(4aS,8aR)-1-(4-hydroxybutyl)-6-(1-methyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 855394
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCCO)CC2)cn(nc1)C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H26N4O3/c1-19-11-14(10-18-19)17(24)20-8-6-15-13(12-20)4-5-16(23)21(15)7-2-3-9-22/h10-11,13,15,22H,2-9,12H2,1H3/t13-,15+/m0/s1
• InChIKey: FVQPJWOKGVTKTR-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8884302
• LogD (pH = 7.4): -0.8884162
• Log P: -0.888416
• 摩尔折射率: 101.9979 cm^3
• 极化性: 34.264164 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.92
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5