7-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 864944
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCc1c(ncs1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1scnc1C)COCC2
• InChI: InChI=1S/C14H20N2O2S/c1-11-12(19-10-15-11)3-6-16-8-14(4-2-13(16)17)5-7-18-9-14/h10H,2-9H2,1H3
• InChIKey: RKJNIKMHCAFSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 0.6558403
• LogD (pH = 7.4): 0.6561641
• Log P: 0.6561683
• 摩尔折射率: 74.4816 cm^3
• 极化性: 28.757065 Å^3
• 极化表面积: 42.43 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: 0.7
• LOG S: -3.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3