2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 637584
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: C1(=O)C2(CN(Cc3nc(no3)CSC)CC2)CCCN1C(C)C
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C16H26N4O2S/c1-12(2)20-7-4-5-16(15(20)21)6-8-19(11-16)9-14-17-13(10-23-3)18-22-14/h12H,4-11H2,1-3H3
• InChIKey: WKRXHCQSESLQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2139975
• LogD (pH = 7.4): 1.4004717
• Log P: 1.7212031
• 摩尔折射率: 93.4287 cm^3
• 极化性: 35.581753 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.19
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5