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

• ChemBase编号: 317115
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(C=C)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2)C=C)CCC1=O
• InChI: InChI=1S/C20H26N2O3/c1-2-16-3-5-17(6-4-16)19(25)21-11-9-20(10-12-21)8-7-18(24)22(15-20)13-14-23/h2-6,23H,1,7-15H2
• InChIKey: JDSYMRWBRRGGSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2023814
• LogD (pH = 7.4): 1.2023816
• Log P: 1.2023816
• 摩尔折射率: 98.0705 cm^3
• 极化性: 37.30342 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.49
• LOG S: -2.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4