1-(cyclopropylmethyl)-6-(1-ethylpiperidin-4-yl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 726021
• 分子式: C29H36N4O
• 平均质量: 456.62234
• 单一同位素质量: 456.28891179
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCN(CC1)CC)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C29H36N4O/c1-3-31-14-11-23(12-15-31)32-16-13-28-22(19-32)17-26(29(34)33(28)18-21-8-9-21)24-5-4-6-27-25(24)10-7-20(2)30-27/h4-7,10,17,21,23H,3,8-9,11-16,18-19H2,1-2H3
• InChIKey: CUANXLPTOSBXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-(1-ethylpiperidin-4-yl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-(1-ethylpiperidin-4-yl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-(1-ethyl-4-piperidinyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8990678
• LogD (pH = 7.4): 0.61699325
• Log P: 2.7668781
• 摩尔折射率: 139.799 cm^3
• 极化性: 54.69549 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4