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

• ChemBase编号: 821045
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2nc(no2)CSC)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C14H22N4O2S/c1-17-6-3-4-14(13(17)19)5-7-18(10-14)8-12-15-11(9-21-2)16-20-12/h3-10H2,1-2H3
• InChIKey: MLZAXQQWOHISOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-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): -1.0202587
• LogD (pH = 7.4): 0.6147669
• Log P: 0.9609245
• 摩尔折射率: 84.2613 cm^3
• 极化性: 31.913456 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.23
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4