2-(4-hydroxybenzoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 731509
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C23H26N2O3/c1-17-4-2-5-18(14-17)15-24-12-3-10-23(22(24)28)11-13-25(16-23)21(27)19-6-8-20(26)9-7-19/h2,4-9,14,26H,3,10-13,15-16H2,1H3
• InChIKey: BEWYTLVRGMTOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxybenzoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-hydroxybenzoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-hydroxybenzoyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.1570048
• LogD (pH = 7.4): 3.1215587
• Log P: 3.1574764
• 摩尔折射率: 109.1774 cm^3
• 极化性: 41.443707 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.4613495
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.72
• LOG S: -5.1
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3