2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 409459
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: n1c(scc1CC(=O)N1CCC2(CC1)OCCCC2OC)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCC2(CC1)OCCCC2OC
• InChI: InChI=1S/C17H26N2O3S2/c1-3-23-16-18-13(12-24-16)11-15(20)19-8-6-17(7-9-19)14(21-2)5-4-10-22-17/h12,14H,3-11H2,1-2H3
• InChIKey: UCKRDIKNTLOVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1650705
• LogD (pH = 7.4): 2.1650875
• Log P: 2.1650877
• 摩尔折射率: 97.4674 cm^3
• 极化性: 38.14032 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.96
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5