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

• ChemBase编号: 529526
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCn3cncc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1cncc1
• InChI: InChI=1S/C19H30N4O2/c1-2-3-11-23-17-8-12-22(14-16(17)6-7-19(23)25)18(24)5-4-10-21-13-9-20-15-21/h9,13,15-17H,2-8,10-12,14H2,1H3/t16-,17+/m0/s1
• InChIKey: YVVBQGFUOIAUPA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0388179
• LogD (pH = 7.4): 0.50298464
• Log P: 0.57168293
• 摩尔折射率: 97.3001 cm^3
• 极化性: 37.576115 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7