2-{2-[(4-methylphenyl)methyl]benzoyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 397346
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C23H26N2O2/c1-17-7-9-18(10-8-17)15-19-5-2-3-6-20(19)21(26)25-14-12-23(16-25)11-4-13-24-22(23)27/h2-3,5-10H,4,11-16H2,1H3,(H,24,27)
• InChIKey: BNZMFBGWQBNGET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6046863
• LogD (pH = 7.4): 3.6046865
• Log P: 3.6046867
• 摩尔折射率: 107.4244 cm^3
• 极化性: 40.766617 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3