1-methyl-6-[1-(methylsulfanyl)propan-2-yl]-3-(quinolin-6-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 563202
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c12c(n(c(=O)c(c1)c1cc3c(nccc3)cc1)C)CCN(C2)C(CSC)C
• Canonical SMILES: CSCC(N1CCc2c(C1)cc(c(=O)n2C)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C22H25N3OS/c1-15(14-27-3)25-10-8-21-18(13-25)12-19(22(26)24(21)2)16-6-7-20-17(11-16)5-4-9-23-20/h4-7,9,11-12,15H,8,10,13-14H2,1-3H3
• InChIKey: HFLXTBRYQOPKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[1-(methylsulfanyl)propan-2-yl]-3-(quinolin-6-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-[1-(methylsulfanyl)propan-2-yl]-3-(quinolin-6-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-[1-methyl-2-(methylthio)ethyl]-3-(6-quinolinyl)-5,6,7,8-tetrahydro-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): 0.05167593
• LogD (pH = 7.4): 1.8444008
• Log P: 2.6802607
• 摩尔折射率: 114.6105 cm^3
• 极化性: 44.8567 Å^3
• 极化表面积: 36.44 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: 2.94
• LOG S: -4.0
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3