2-(3,3-dimethylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 486754
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C22H32N2O2/c1-17-7-5-8-18(13-17)15-23-11-6-9-22(20(23)26)10-12-24(16-22)19(25)14-21(2,3)4/h5,7-8,13H,6,9-12,14-16H2,1-4H3
• InChIKey: XBVZZMSLIPQGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,3-dimethylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,3-dimethylbutanoyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3390374
• LogD (pH = 7.4): 3.3390381
• Log P: 3.3390381
• 摩尔折射率: 104.7776 cm^3
• 极化性: 40.6735 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4