2-ethyl-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 324074
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2ccccc2O)CCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-2-20-13-19(10-8-17(20)23)9-5-11-21(14-19)18(24)12-15-6-3-4-7-16(15)22/h3-4,6-7,22H,2,5,8-14H2,1H3
• InChIKey: KOLZNRBYALUIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3450261
• LogD (pH = 7.4): 1.3395221
• Log P: 1.3450971
• 摩尔折射率: 92.7188 cm^3
• 极化性: 35.83472 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.56
• LOG S: -2.36
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3