2-(2-methylpropanoyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 789399
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)C(C)C)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)C(C)C)C
• InChI: InChI=1S/C22H32N2O2/c1-16(2)19-8-6-18(7-9-19)14-23-12-5-10-22(21(23)26)11-13-24(15-22)20(25)17(3)4/h6-9,16-17H,5,10-15H2,1-4H3
• InChIKey: KMCWYKSODOEMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropanoyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(2-methylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-isobutyryl-7-(4-isopropylbenzyl)-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): 3.581977
• LogD (pH = 7.4): 3.5819771
• Log P: 3.5819771
• 摩尔折射率: 104.877 cm^3
• 极化性: 40.671776 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: 2.91
• LOG S: -3.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2