(1R,9aR)-1-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 411529
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(c(cnc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H32N4O/c1-15(2)12-22-14-20-11-16(22)10-19-13-18(23)7-5-9-21-8-4-3-6-17(18)21/h11,14-15,17,19,23H,3-10,12-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: CGAWWZKNHQYGDP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.838997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3176405
• LogD (pH = 7.4): -1.0072638
• Log P: 1.429114
• 摩尔折射率: 94.0036 cm^3
• 极化性: 36.898018 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.18
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6