(1R,9aR)-1-[(4-phenyl-1H-imidazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 488778
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(cn(c1)C[C@]1([C@@H]2N(CCC1)CCCC2)O)c1ccccc1
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)Cn1cnc(c1)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c23-19(10-6-12-22-11-5-4-9-18(19)22)14-21-13-17(20-15-21)16-7-2-1-3-8-16/h1-3,7-8,13,15,18,23H,4-6,9-12,14H2/t18-,19-/m1/s1
• InChIKey: MIVQHYKQOWODLE-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(4-phenyl-1H-imidazol-1-yl)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[(4-phenylimidazol-1-yl)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-[(4-phenyl-1H-imidazol-1-yl)methyl]octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.760115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9116137
• LogD (pH = 7.4): 0.50865215
• Log P: 2.7395365
• 摩尔折射率: 91.8981 cm^3
• 极化性: 37.15313 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.0
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3