7-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 575182
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(n(c(nc1)SC)C)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: CSc1ncc(n1C)CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C14H21N3O2S/c1-16-11(7-15-13(16)20-2)8-17-9-14(4-3-12(17)18)5-6-19-10-14/h7H,3-6,8-10H2,1-2H3
• InChIKey: FPLRXMYOZVYYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68829644
• LogD (pH = 7.4): 0.7812256
• Log P: 0.782579
• 摩尔折射率: 79.9934 cm^3
• 极化性: 30.848318 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3