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

• ChemBase编号: 433944
• 分子式: C17H31N3
• 平均质量: 277.44814
• 单一同位素质量: 277.25179801
• SMILES: N12[C@@H]([C@H](CN3CCN(CC3)CC=C)CCC1)CCCC2
• Canonical SMILES: C=CCN1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H31N3/c1-2-8-18-11-13-19(14-12-18)15-16-6-5-10-20-9-4-3-7-17(16)20/h2,16-17H,1,3-15H2/t16-,17+/m0/s1
• InChIKey: HSLHEHXODCUXRG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-[(4-allylpiperazin-1-yl)methyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3392687
• LogD (pH = 7.4): -0.3130218
• Log P: 2.2076356
• 摩尔折射率: 87.1834 cm^3
• 极化性: 34.23514 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.44
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4