2-(3-methylbut-2-en-1-yl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 496071
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: n1c(onc1CSC)CN1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-14(2)4-7-22-13-18(10-17(22)23)5-8-21(9-6-18)11-16-19-15(12-25-3)20-24-16/h4H,5-13H2,1-3H3
• InChIKey: QTHRPPLIKMXQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methylbut-2-en-1-yl)-8-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6286019
• LogD (pH = 7.4): 1.7707283
• Log P: 1.8488841
• 摩尔折射率: 103.3277 cm^3
• 极化性: 39.0097 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6