8-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 594978
• 分子式: C17H23NO5S
• 平均质量: 353.43322
• 单一同位素质量: 353.12969384
• SMILES: C1(=O)OC2(CCN(Cc3c(cc(c(c3)OC)SC)OC)CC2)CO1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCC2(CC1)COC(=O)O2)OC
• InChI: InChI=1S/C17H23NO5S/c1-20-13-9-15(24-3)14(21-2)8-12(13)10-18-6-4-17(5-7-18)11-22-16(19)23-17/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: OVWJFAMXXXXTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[2,5-dimethoxy-4-(methylthio)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2408236
• LogD (pH = 7.4): 1.9258732
• Log P: 2.358237
• 摩尔折射率: 92.706 cm^3
• 极化性: 36.54229 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.38
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5