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

• ChemBase编号: 705516
• 分子式: C17H31N5OS
• 平均质量: 353.52594
• 单一同位素质量: 353.22493164
• SMILES: n1(c(nnc1C)SCCNC[C@]1([C@@H]2N(CCC1)CCCC2)O)CC
• Canonical SMILES: CCn1c(SCCNC[C@]2(O)CCCN3[C@@H]2CCCC3)nnc1C
• InChI: InChI=1S/C17H31N5OS/c1-3-22-14(2)19-20-16(22)24-12-9-18-13-17(23)8-6-11-21-10-5-4-7-15(17)21/h15,18,23H,3-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: PVOVLQNXISHUKH-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.549909
• LogD (pH = 7.4): -1.9146575
• Log P: 0.91426015
• 摩尔折射率: 101.6992 cm^3
• 极化性: 39.015682 Å^3
• 极化表面积: 66.21 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: 0.98
• LOG S: -1.6
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 7