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

• ChemBase编号: 735314
• 分子式: C16H28N4OS2
• 平均质量: 356.54972
• 单一同位素质量: 356.17045354
• SMILES: s1c(nnc1C)SCCCNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cc1nnc(s1)SCCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H28N4OS2/c1-13-18-19-15(23-13)22-11-5-8-17-12-16(21)7-4-10-20-9-3-2-6-14(16)20/h14,17,21H,2-12H2,1H3/t14-,16-/m1/s1
• InChIKey: LBFJMXHUTNOCKN-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3249583
• LogD (pH = 7.4): -1.9808327
• Log P: 1.4036111
• 摩尔折射率: 98.9255 cm^3
• 极化性: 38.247177 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.12
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7