(1R,9aR)-1-{[2-(pyridin-3-yl)-1H-imidazol-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 606958
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(ncc1)c1cnccc1)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)Cn1ccnc1c1cccnc1
• InChI: InChI=1S/C18H24N4O/c23-18(7-4-11-21-10-2-1-6-16(18)21)14-22-12-9-20-17(22)15-5-3-8-19-13-15/h3,5,8-9,12-13,16,23H,1-2,4,6-7,10-11,14H2/t16-,18-/m1/s1
• InChIKey: UHMOIUWLFHNGJX-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.755241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2473414
• LogD (pH = 7.4): -0.7159843
• Log P: 1.5135586
• 摩尔折射率: 100.0786 cm^3
• 极化性: 35.539833 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.8
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3