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

• ChemBase编号: 754237
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc(c3ccc(cc3)O)ccc2)CC1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C22H24N2O3/c1-23-12-3-10-22(21(23)27)11-13-24(15-22)20(26)18-5-2-4-17(14-18)16-6-8-19(25)9-7-16/h2,4-9,14,25H,3,10-13,15H2,1H3
• InChIKey: VKLSTXUKVDJHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-hydroxyphenyl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(4-hydroxyphenyl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4'-hydroxybiphenyl-3-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.861732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5667882
• LogD (pH = 7.4): 2.5653188
• Log P: 2.5668073
• 摩尔折射率: 104.6598 cm^3
• 极化性: 41.03265 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: 1.49
• LOG S: -2.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2