2-methyl-8-{2-[(4-methylphenyl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 690111
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)C)CC1)c1c(Cc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C24H28N2O2/c1-18-7-9-19(10-8-18)15-20-5-3-4-6-21(20)23(28)26-13-11-24(12-14-26)16-22(27)25(2)17-24/h3-10H,11-17H2,1-2H3
• InChIKey: MMNRGLQMZGAVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{2-[(4-methylphenyl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-{2-[(4-methylphenyl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[2-(4-methylbenzyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.316428
• LogD (pH = 7.4): 3.3164284
• Log P: 3.3164284
• 摩尔折射率: 112.2693 cm^3
• 极化性: 42.609917 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3