3-(4-fluoro-3-methylphenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 461189
• 分子式: C27H26FN3O2
• 平均质量: 443.5126432
• 单一同位素质量: 443.20090531
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)cc(c(=O)n2C)c1ccc(c(c1)C)F
• InChI: InChI=1S/C27H26FN3O2/c1-17-13-19(8-10-23(17)28)22-14-20-15-31(12-11-24(20)30(2)27(22)32)16-21-9-7-18-5-4-6-25(33-3)26(18)29-21/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: SGCFTPVDNXPHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-6-[(8-methoxyquinolin-2-yl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-6-[(8-methoxy-2-quinolinyl)methyl]-1-methyl-5,6,7,8-tetrahydro-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): 2.6558712
• LogD (pH = 7.4): 3.7135482
• Log P: 3.7757137
• 摩尔折射率: 128.877 cm^3
• 极化性: 49.75472 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.72
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3