9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 521078
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: n1c(onc1CSC)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H23N3O3S/c1-21-10-12-15-13(20-16-12)9-17-6-4-14(5-7-17)11(18)3-2-8-19-14/h11,18H,2-10H2,1H3
• InChIKey: ANJSLLZANNMTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5909914
• LogD (pH = 7.4): 0.3711094
• Log P: 0.41895333
• 摩尔折射率: 83.517 cm^3
• 极化性: 32.02762 Å^3
• 极化表面积: 71.62 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: 2.33
• LOG S: -2.47
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4