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

• ChemBase编号: 594309
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-21(2,3)18-6-4-17(5-7-18)20(27)23-12-10-22(11-13-23)9-8-19(26)24(16-22)14-15-25/h4-7,25H,8-16H2,1-3H3
• InChIKey: UKMFDQVKJTTXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-tert-butylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-tert-butylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-tert-butylbenzoyl)-2-(2-hydroxyethyl)-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): 2.0107355
• LogD (pH = 7.4): 2.0107358
• Log P: 2.0107358
• 摩尔折射率: 107.0501 cm^3
• 极化性: 41.07568 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: 1.7
• LOG S: -3.37
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4