(1R,9aR)-1-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 372651
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCC(Cn2cncc2)(CC1)O)O
• Canonical SMILES: OC1(CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2)Cn1ccnc1
• InChI: InChI=1S/C19H32N4O2/c24-18(14-22-13-8-20-16-22)6-11-21(12-7-18)15-19(25)5-3-10-23-9-2-1-4-17(19)23/h8,13,16-17,24-25H,1-7,9-12,14-15H2/t17-,19-/m1/s1
• InChIKey: FKFYXARBZZSOGV-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.021431
• LogD (pH = 7.4): -2.9347236
• Log P: -0.03306635
• 摩尔折射率: 98.7669 cm^3
• 极化性: 38.63467 Å^3
• 极化表面积: 64.76 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -0.91
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4