4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 318272
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCN(C3CN4CCC3CC4)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C21H26N4O2/c26-20-17-4-2-1-3-16(17)18(13-22-20)21(27)25-11-9-24(10-12-25)19-14-23-7-5-15(19)6-8-23/h1-4,13,15,19H,5-12,14H2,(H,22,26)
• InChIKey: DUZMZNGHLYQPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-2H-isoquinolin-1-one
• 别名: 4-{[4-(1-azabicyclo[2.2.2]oct-3-yl)piperazin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.584794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1086547
• LogD (pH = 7.4): -1.2586322
• Log P: 0.67849505
• 摩尔折射率: 105.071 cm^3
• 极化性: 40.112698 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.4
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2