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

• ChemBase编号: 348557
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1C)c1ccc(cc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28N4O2/c1-15-22-19(23-26-15)17-8-6-16(7-9-17)13-21-14-20(25)10-4-12-24-11-3-2-5-18(20)24/h6-9,18,21,25H,2-5,10-14H2,1H3/t18-,20-/m1/s1
• InChIKey: VRPHUXGUBRYVSX-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2688363
• LogD (pH = 7.4): -0.51936203
• Log P: 2.2868903
• 摩尔折射率: 112.9983 cm^3
• 极化性: 39.943615 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.8
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 5