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

• ChemBase编号: 524799
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: n1c(onc1CSC)CN1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C15H24N4O2S/c1-18-11-15(4-3-14(18)20)5-7-19(8-6-15)9-13-16-12(10-22-2)17-21-13/h3-11H2,1-2H3
• InChIKey: LYBVYFSDALQZGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41606638
• LogD (pH = 7.4): 0.8219797
• Log P: 0.9237023
• 摩尔折射率: 88.8105 cm^3
• 极化性: 33.74701 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: 0.86
• LOG S: -2.3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4