7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}quinoline

• ChemBase编号: 676902
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCN3C(C2)CCC3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H27N5O/c1-15-6-7-19-20(23(29)28-10-9-27-8-4-5-18(27)14-28)11-21(25-22(19)16(15)2)17-12-24-26(3)13-17/h6-7,11-13,18H,4-5,8-10,14H2,1-3H3
• InChIKey: PVBAWSFRLZKDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}quinoline
• IUPAC传统名: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19926825
• LogD (pH = 7.4): 1.9027394
• Log P: 3.2293556
• 摩尔折射率: 125.8624 cm^3
• 极化性: 45.833733 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.19
• LOG S: -4.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2