2-(2-hydroxyethyl)-9-[3-(4-hydroxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 426514
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ccc(cc1)O)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)CCc2ccc(cc2)O)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c23-14-13-22-15-20(8-7-19(22)26)9-11-21(12-10-20)18(25)6-3-16-1-4-17(24)5-2-16/h1-2,4-5,23-24H,3,6-15H2
• InChIKey: TVRVQMBDYDBRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[3-(4-hydroxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[3-(4-hydroxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[3-(4-hydroxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58680534
• LogD (pH = 7.4): 0.5834732
• Log P: 0.5868483
• 摩尔折射率: 99.0175 cm^3
• 极化性: 38.31112 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 0.79
• LOG S: -1.92
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5