1-(cyclopropylmethyl)-6-(2,3-difluorobenzoyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 377192
• 分子式: C29H25F2N3O2
• 平均质量: 485.5245064
• 单一同位素质量: 485.1914835
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(c(F)ccc1)F)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C29H25F2N3O2/c1-17-8-11-21-20(4-3-7-25(21)32-17)23-14-19-16-33(28(35)22-5-2-6-24(30)27(22)31)13-12-26(19)34(29(23)36)15-18-9-10-18/h2-8,11,14,18H,9-10,12-13,15-16H2,1H3
• InChIKey: KGLCOZROSOZZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-(2,3-difluorobenzoyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-(2,3-difluorobenzoyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-(2,3-difluorobenzoyl)-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): 3.727107
• LogD (pH = 7.4): 3.749444
• Log P: 3.7497368
• 摩尔折射率: 134.9738 cm^3
• 极化性: 51.141724 Å^3
• 极化表面积: 53.51 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: 4.63
• LOG S: -7.46
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4