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

• ChemBase编号: 442916
• 分子式: C29H31N3O2
• 平均质量: 453.57534
• 单一同位素质量: 453.24162725
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1CC=CCC1)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C)C1CCC=CC1
• InChI: InChI=1S/C29H31N3O2/c1-19-10-13-24-23(8-5-9-26(24)30-19)25-16-22-18-31(28(33)21-6-3-2-4-7-21)15-14-27(22)32(29(25)34)17-20-11-12-20/h2-3,5,8-10,13,16,20-21H,4,6-7,11-12,14-15,17-18H2,1H3
• InChIKey: LUKYDLPDHYTXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohex-3-ene-1-carbonyl)-1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(cyclohex-3-ene-1-carbonyl)-1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(3-cyclohexen-1-ylcarbonyl)-1-(cyclopropylmethyl)-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): 3.3391068
• LogD (pH = 7.4): 3.3614464
• Log P: 3.361739
• 摩尔折射率: 136.1893 cm^3
• 极化性: 52.57047 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: 3.42
• LOG S: -6.36
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4