7-[2-(2,4,6-trimethylphenoxy)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 565198
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCOc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)OCCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C19H27NO3/c1-14-10-15(2)18(16(3)11-14)23-9-7-20-12-19(5-4-17(20)21)6-8-22-13-19/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: CCTSMLBETIIGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,4,6-trimethylphenoxy)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(2,4,6-trimethylphenoxy)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(mesityloxy)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): 2.904745
• LogD (pH = 7.4): 2.9047453
• Log P: 2.9047453
• 摩尔折射率: 91.0954 cm^3
• 极化性: 35.157825 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.72
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4