(1R,9aR)-1-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 698381
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1c(noc1C1CCN(C[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C20H34N4O2/c1-15(2)18-21-19(26-22-18)16-7-12-23(13-8-16)14-20(25)9-5-11-24-10-4-3-6-17(20)24/h15-17,25H,3-14H2,1-2H3/t17-,20-/m1/s1
• InChIKey: IDOXSMYAIMDYEQ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.83066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8907645
• LogD (pH = 7.4): -0.035218693
• Log P: 2.5293424
• 摩尔折射率: 103.8913 cm^3
• 极化性: 39.917114 Å^3
• 极化表面积: 65.63 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: 2.12
• LOG S: -2.64
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4