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

• ChemBase编号: 723774
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: C12(C(=O)N(CCC2)CCC)CN(Cc2nc(no2)CSC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)CSC
• InChI: InChI=1S/C16H26N4O2S/c1-3-7-20-8-4-5-16(15(20)21)6-9-19(12-16)10-14-17-13(11-23-2)18-22-14/h3-12H2,1-2H3
• InChIKey: CWOKSIZUMCVDOF-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-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-7-propyl-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): -0.15224119
• LogD (pH = 7.4): 1.4717606
• Log P: 1.8039176
• 摩尔折射率: 93.5339 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.34
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6