8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 346975
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: n1c(onc1CSC)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C13H20N4O3S/c1-21-8-10-15-11(20-16-10)7-17-5-2-3-13(4-6-17)9-14-12(18)19-13/h2-9H2,1H3,(H,14,18)
• InChIKey: FVRJFDFTGPLBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.256984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6757638
• LogD (pH = 7.4): 0.6512956
• Log P: 0.78186065
• 摩尔折射率: 80.6628 cm^3
• 极化性: 30.814646 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.38
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4