3-methyl-7-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 366384
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc(no1)CSC)CCC2)C
• Canonical SMILES: CSCc1noc(n1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H20N4O3S/c1-16-8-13(19-12(16)18)4-3-5-17(9-13)6-11-14-10(7-21-2)15-20-11/h3-9H2,1-2H3
• InChIKey: WBCTXLATVHVPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15391399
• LogD (pH = 7.4): 0.9169621
• Log P: 0.944392
• 摩尔折射率: 80.6941 cm^3
• 极化性: 30.814646 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 0.91
• LOG S: -1.25
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4