9-(2-hydroxybenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 778099
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1c(O)cccc1)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1ccccc1O
• InChI: InChI=1S/C23H26N2O3/c1-24-16-23(15-19(21(24)27)17-7-3-2-4-8-17)11-13-25(14-12-23)22(28)18-9-5-6-10-20(18)26/h2-10,19,26H,11-16H2,1H3
• InChIKey: NAJVPMVRJZSUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxybenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxybenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxybenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.176148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1780984
• LogD (pH = 7.4): 3.112295
• Log P: 3.1790066
• 摩尔折射率: 108.7423 cm^3
• 极化性: 41.524025 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.31
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2