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

• ChemBase编号: 543547
• 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)c1ccc(cc1)O)CC2)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-24-16-23(15-20(22(24)28)17-5-3-2-4-6-17)11-13-25(14-12-23)21(27)18-7-9-19(26)10-8-18/h2-10,20,26H,11-16H2,1H3
• InChIKey: VYNMTHCBPYVPCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.46214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5285356
• LogD (pH = 7.4): 2.4931514
• Log P: 2.5290065
• 摩尔折射率: 108.7423 cm^3
• 极化性: 41.521355 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: 1.89
• LOG S: -2.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2