6,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}quinoline

• ChemBase编号: 779808
• 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(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C23H27N5O/c1-15-9-16(2)22-19(10-15)20(11-21(25-22)17-12-24-26(3)13-17)23(29)28-8-7-27-6-4-5-18(27)14-28/h9-13,18H,4-8,14H2,1-3H3
• InChIKey: WODLWDCZDSWOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-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}-6,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-6,8-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): 0.19938098
• LogD (pH = 7.4): 1.90286
• Log P: 3.2293556
• 摩尔折射率: 125.8624 cm^3
• 极化性: 45.833477 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: 3.25
• LOG S: -4.81
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2