(1R,9aR)-1-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 787856
• 分子式: C15H28N2O
• 平均质量: 252.39562
• 单一同位素质量: 252.22016353
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(CC(=C)C)C)O
• Canonical SMILES: CC(=C)CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C15H28N2O/c1-13(2)11-16(3)12-15(18)8-6-10-17-9-5-4-7-14(15)17/h14,18H,1,4-12H2,2-3H3/t14-,15-/m1/s1
• InChIKey: VLIQWIIVGGYLNT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.830863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.560983
• LogD (pH = 7.4): -0.9366828
• Log P: 1.7927896
• 摩尔折射率: 76.6572 cm^3
• 极化性: 30.345945 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.49
• LOG S: -2.16
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4