2-[(3-acetylphenyl)methyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 323017
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cccc(c1)C(=O)C)CC(C)(C)C
• InChI: InChI=1S/C22H32N2O2/c1-17(25)19-8-5-7-18(13-19)14-23-12-10-22(16-23)9-6-11-24(20(22)26)15-21(2,3)4/h5,7-8,13H,6,9-12,14-16H2,1-4H3
• InChIKey: HBNLJALWUSEQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-acetylphenyl)methyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-acetylphenyl)methyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-acetylbenzyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.10770797
• LogD (pH = 7.4): 1.843375
• Log P: 3.046503
• 摩尔折射率: 105.7587 cm^3
• 极化性: 41.123848 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.060518
• 质子受体: 3