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

• ChemBase编号: 609626
• 分子式: C26H31N3OS
• 平均质量: 433.60884
• 单一同位素质量: 433.21878363
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(CSC)C)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: CSCC(N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C)C
• InChI: InChI=1S/C26H31N3OS/c1-17-7-10-22-21(5-4-6-24(22)27-17)23-13-20-15-28(18(2)16-31-3)12-11-25(20)29(26(23)30)14-19-8-9-19/h4-7,10,13,18-19H,8-9,11-12,14-16H2,1-3H3
• InChIKey: YHEQGRYDASOBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-[1-(methylsulfanyl)propan-2-yl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-[1-(methylsulfanyl)propan-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-[1-methyl-2-(methylthio)ethyl]-3-(2-methyl-5-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): 0.9235578
• LogD (pH = 7.4): 2.7161603
• Log P: 3.5922081
• 摩尔折射率: 131.144 cm^3
• 极化性: 51.42347 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5