3-(3-chlorophenyl)-6-(2-methylpropyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 717132
• 分子式: C24H26ClN3O
• 平均质量: 407.93574
• 单一同位素质量: 407.17644015
• SMILES: n1(c(=O)c(cc2c1CCN(C2)CC(C)C)c1cc(Cl)ccc1)Cc1cnccc1
• Canonical SMILES: CC(CN1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C24H26ClN3O/c1-17(2)14-27-10-8-23-20(16-27)12-22(19-6-3-7-21(25)11-19)24(29)28(23)15-18-5-4-9-26-13-18/h3-7,9,11-13,17H,8,10,14-16H2,1-2H3
• InChIKey: LLMHPZRTPMXJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-6-(2-methylpropyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-chlorophenyl)-6-(2-methylpropyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-chlorophenyl)-6-isobutyl-1-(3-pyridinylmethyl)-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): 0.7638236
• LogD (pH = 7.4): 2.5848927
• Log P: 3.6688106
• 摩尔折射率: 120.1492 cm^3
• 极化性: 45.6888 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.63
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4