(1S,9aR)-1-(2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-octahydro-1H-quinolizine

• ChemBase编号: 563769
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(noc1CC[C@H]1[C@@H]2N(CCC1)CCCC2)CSC
• Canonical SMILES: CSCc1noc(n1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H25N3OS/c1-20-11-14-16-15(19-17-14)8-7-12-5-4-10-18-9-3-2-6-13(12)18/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
• InChIKey: PKNKZKICCIZHFP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-(2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-(2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-(2-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}ethyl)octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38473153
• LogD (pH = 7.4): 1.1268556
• Log P: 3.0302904
• 摩尔折射率: 84.857 cm^3
• 极化性: 32.428974 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.76
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5