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

• ChemBase编号: 727434
• 分子式: C14H26N6OS
• 平均质量: 326.46084
• 单一同位素质量: 326.18888048
• SMILES: c1(n(nnn1)C)SCCNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cn1nnnc1SCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H26N6OS/c1-19-13(16-17-18-19)22-10-7-15-11-14(21)6-4-9-20-8-3-2-5-12(14)20/h12,15,21H,2-11H2,1H3/t12-,14-/m1/s1
• InChIKey: ZHEPDSUWSOMTNB-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7491126
• LogD (pH = 7.4): -2.1040192
• Log P: 0.669099
• 摩尔折射率: 101.9188 cm^3
• 极化性: 34.56496 Å^3
• 极化表面积: 79.1 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: 1.09
• LOG S: -1.5
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6