2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 517447
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: N1([C@H]2[C@H](CN(c3c(C#N)ccc(n3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1)C
• InChI: InChI=1S/C21H24N4OS/c1-15-4-5-16(13-22)21(23-15)24-10-9-19-17(14-24)6-7-20(26)25(19)11-8-18-3-2-12-27-18/h2-5,12,17,19H,6-11,14H2,1H3/t17-,19+/m0/s1
• InChIKey: QCSTWTRLOPWOMZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile
• 别名: 6-methyl-2-[(4aS*,8aR*)-2-oxo-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-6(2H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8919826
• LogD (pH = 7.4): 2.896761
• Log P: 2.8968222
• 摩尔折射率: 107.6866 cm^3
• 极化性: 40.584866 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.96
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4