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

• ChemBase编号: 348732
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nccc1)Cc1c(CNC[C@]2([C@@H]3N(CCC2)CCCC3)O)cccc1
• Canonical SMILES: O[C@@]1(CNCc2ccccc2Cn2cccn2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4O/c26-21(10-5-13-24-12-4-3-9-20(21)24)17-22-15-18-7-1-2-8-19(18)16-25-14-6-11-23-25/h1-2,6-8,11,14,20,22,26H,3-5,9-10,12-13,15-17H2/t20-,21-/m1/s1
• InChIKey: MOQOCZCEFNGZCJ-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2421925
• LogD (pH = 7.4): -0.6570955
• Log P: 2.3119369
• 摩尔折射率: 116.0464 cm^3
• 极化性: 40.96802 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: 2.46
• LOG S: -2.88
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6