(4aS,8aR)-1-butyl-6-[3-(pyrazin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 672017
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nccnc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnccn1
• InChI: InChI=1S/C19H28N4O2/c1-2-3-11-23-17-8-12-22(14-15(17)4-6-19(23)25)18(24)7-5-16-13-20-9-10-21-16/h9-10,13,15,17H,2-8,11-12,14H2,1H3/t15-,17+/m0/s1
• InChIKey: FKTDGPMGPWVRHE-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.01629741
• LogD (pH = 7.4): -0.01629235
• Log P: -0.016292287
• 摩尔折射率: 95.0806 cm^3
• 极化性: 37.127132 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6