(4aS,8aR)-1-(4-hydroxybutyl)-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 729429
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1([C@H]2[C@H](CN(c3nnc(cc3)C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-4-6-16(19-18-13)20-10-8-15-14(12-20)5-7-17(23)21(15)9-2-3-11-22/h4,6,14-15,22H,2-3,5,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: BDWKYFDZWQHWOJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(6-methylpyridazin-3-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(6-methylpyridazin-3-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(6-methylpyridazin-3-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011422627
• LogD (pH = 7.4): 0.021721322
• Log P: 0.022160696
• 摩尔折射率: 91.2627 cm^3
• 极化性: 33.934116 Å^3
• 极化表面积: 69.56 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: 0.11
• LOG S: -2.93
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5