(1R,9aR)-1-[(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 507689
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: n1(nc(c(c1C)Cc1ccccc1)C)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cc1nn(c(c1Cc1ccccc1)C)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-17-20(15-19-9-4-3-5-10-19)18(2)25(23-17)16-22(26)12-8-14-24-13-7-6-11-21(22)24/h3-5,9-10,21,26H,6-8,11-16H2,1-2H3/t21-,22-/m1/s1
• InChIKey: GQUNNKNQQQAKAF-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[(4-benzyl-3,5-dimethylpyrazol-1-yl)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-[(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.70023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11730705
• LogD (pH = 7.4): 1.5313253
• Log P: 3.4518404
• 摩尔折射率: 117.6642 cm^3
• 极化性: 41.051456 Å^3
• 极化表面积: 41.29 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: 3.55
• LOG S: -3.8
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4