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

• ChemBase编号: 329153
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: n1c(noc1CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)CSC
• Canonical SMILES: CSCc1noc(n1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H26N4O2S/c1-22-10-13-17-14(21-18-13)9-16-11-15(20)6-4-8-19-7-3-2-5-12(15)19/h12,16,20H,2-11H2,1H3/t12-,15-/m1/s1
• InChIKey: VJTBWZFUYLWVCE-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7327049
• LogD (pH = 7.4): -1.1059227
• Log P: 0.9536583
• 摩尔折射率: 89.5781 cm^3
• 极化性: 34.670063 Å^3
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.16
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 6