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

• ChemBase编号: 376577
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(ncc1)C)c1c(CNC[C@]2([C@@H]3N(CCC2)CCCC3)O)cccc1
• Canonical SMILES: Cc1nccn1c1ccccc1CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4O/c1-17-23-11-14-25(17)19-8-3-2-7-18(19)15-22-16-21(26)10-6-13-24-12-5-4-9-20(21)24/h2-3,7-8,11,14,20,22,26H,4-6,9-10,12-13,15-16H2,1H3/t20-,21-/m1/s1
• InChIKey: FYAQTWPRVOSODZ-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.475962
• LogD (pH = 7.4): -1.1074884
• Log P: 2.0458329
• 摩尔折射率: 114.9195 cm^3
• 极化性: 41.670563 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.03
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5