(4aS,8aR)-1-(4-hydroxybutyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 409560
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCc3c[nH]nc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H30N4O3/c24-11-2-1-9-23-17-8-10-22(14-16(17)6-7-19(23)26)18(25)5-3-4-15-12-20-21-13-15/h12-13,16-17,24H,1-11,14H2,(H,20,21)/t16-,17+/m0/s1
• InChIKey: BIAIWKRYIMJZBP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.30868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14293379
• LogD (pH = 7.4): -0.14279123
• Log P: -0.14278935
• 摩尔折射率: 100.0353 cm^3
• 极化性: 38.211437 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.22
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 8