8-[2-(2,3-dimethylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 436091
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)CCOc1c(c(ccc1)C)C
• Canonical SMILES: O=C1CCC2(CCN1CCOc1cccc(c1C)C)CCCO2
• InChI: InChI=1S/C19H27NO3/c1-15-5-3-6-17(16(15)2)22-14-12-20-11-10-19(8-4-13-23-19)9-7-18(20)21/h3,5-6H,4,7-14H2,1-2H3
• InChIKey: FPBIUCAABALSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,3-dimethylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[2-(2,3-dimethylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[2-(2,3-dimethylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7172766
• LogD (pH = 7.4): 2.7172766
• Log P: 2.7172766
• 摩尔折射率: 90.7989 cm^3
• 极化性: 35.234337 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: 3.18
• LOG S: -4.23
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4