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

• ChemBase编号: 755606
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(noc1CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1cnccc1
• Canonical SMILES: O[C@@]1(CNCc2onc(n2)c2cccnc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25N5O2/c24-18(7-4-10-23-9-2-1-6-15(18)23)13-20-12-16-21-17(22-25-16)14-5-3-8-19-11-14/h3,5,8,11,15,20,24H,1-2,4,6-7,9-10,12-13H2/t15-,18-/m1/s1
• InChIKey: LCSBQYJOOYRQCP-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8361824
• LogD (pH = 7.4): -1.0576688
• Log P: 1.0115058
• 摩尔折射率: 105.7277 cm^3
• 极化性: 37.295612 Å^3
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.27
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 5