(1R,9aR)-1-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 693954
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCC(Oc2ncccn2)CC1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H30N4O2/c24-19(8-3-12-23-11-2-1-5-17(19)23)15-22-13-6-16(7-14-22)25-18-20-9-4-10-21-18/h4,9-10,16-17,24H,1-3,5-8,11-15H2/t17-,19-/m1/s1
• InChIKey: CKUVSOSMGPALOW-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1144547
• LogD (pH = 7.4): -1.3682284
• Log P: 1.2256653
• 摩尔折射率: 97.807 cm^3
• 极化性: 38.334988 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.29
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4