(1S,9aR)-1-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 576428
• 分子式: C20H33N5
• 平均质量: 343.50952
• 单一同位素质量: 343.27359608
• SMILES: c1(N2CCN(C[C@H]3[C@@H]4N(CCC3)CCCC4)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C20H33N5/c1-16-14-21-17(2)20(22-16)25-12-10-23(11-13-25)15-18-6-5-9-24-8-4-3-7-19(18)24/h14,18-19H,3-13,15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: BIYRLHFKPJFQNW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4255574
• LogD (pH = 7.4): -0.4521057
• Log P: 1.7893591
• 摩尔折射率: 103.7019 cm^3
• 极化性: 39.859955 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 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: -3.46
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3