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

• ChemBase编号: 502577
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(cc(c(c1)OC)SC)OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C19H28N2O4S/c1-5-21-13-19(25-18(21)22)6-8-20(9-7-19)12-14-10-16(24-3)17(26-4)11-15(14)23-2/h10-11H,5-9,12-13H2,1-4H3
• InChIKey: PCNUTEAFWMWFMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30289316
• LogD (pH = 7.4): 1.9024096
• Log P: 2.2095606
• 摩尔折射率: 104.3011 cm^3
• 极化性: 40.64772 Å^3
• 极化表面积: 51.24 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: 2.93
• LOG S: -3.47
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6