2-methyl-8-(2,4,6-trimethylbenzoyl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 345155
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C(=O)(c1c(cc(cc1C)C)C)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H28N2O/c1-14-11-15(2)17(16(3)12-14)18(22)21-9-6-19(7-10-21)5-8-20(4)13-19/h11-12H,5-10,13H2,1-4H3
• InChIKey: GIUPQVLNRMTFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(2,4,6-trimethylbenzoyl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-(2,4,6-trimethylbenzoyl)-2,8-diazaspiro[4.5]decane
• 别名: 8-(mesitylcarbonyl)-2-methyl-2,8-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): -0.1702817
• LogD (pH = 7.4): 1.1481153
• Log P: 3.2033772
• 摩尔折射率: 92.989 cm^3
• 极化性: 35.10671 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.75
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1