8-(2,4-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 650182
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: C(=O)(N1CCC2(N(CC(C2)c2ccccc2)C)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C24H30N2O/c1-18-9-10-22(19(2)15-18)23(27)26-13-11-24(12-14-26)16-21(17-25(24)3)20-7-5-4-6-8-20/h4-10,15,21H,11-14,16-17H2,1-3H3
• InChIKey: MQXCYIYSMOPQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2,4-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-(2,4-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7216541
• LogD (pH = 7.4): 1.8219197
• Log P: 4.15323
• 摩尔折射率: 112.4605 cm^3
• 极化性: 42.881657 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2