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

• ChemBase编号: 725968
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCN(CC1)C)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: CN1CCC(CC1)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C28H34N4O/c1-19-6-9-24-23(4-3-5-26(24)29-19)25-16-21-18-31(22-10-13-30(2)14-11-22)15-12-27(21)32(28(25)33)17-20-7-8-20/h3-6,9,16,20,22H,7-8,10-15,17-18H2,1-2H3
• InChIKey: RUNYZCHSGGXRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-(1-methylpiperidin-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-methylpiperidin-4-yl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-(1-methyl-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): -2.1873057
• LogD (pH = 7.4): 0.4347925
• Log P: 2.4100702
• 摩尔折射率: 135.0504 cm^3
• 极化性: 52.849117 Å^3
• 极化表面积: 39.68 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: 3.24
• LOG S: -4.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4