1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 532178
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)CCC2(CC1)OCCCC2O
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H29NO4/c1-24-17-9-7-16(8-10-17)4-2-6-19(23)21-13-11-20(12-14-21)18(22)5-3-15-25-20/h7-10,18,22H,2-6,11-15H2,1H3
• InChIKey: OXAQIODKKVBABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(4-methoxyphenyl)butan-1-one
• 别名: 9-[4-(4-methoxyphenyl)butanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6432868
• LogD (pH = 7.4): 1.643287
• Log P: 1.6432871
• 摩尔折射率: 96.515 cm^3
• 极化性: 37.85272 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.45
• LOG S: -3.83
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5