4-methyl-1-(6-oxo-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)pentane-1,2-dione

• ChemBase编号: 862790
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C24H34N2O3/c1-17(2)14-21(27)22(28)26-13-11-24(16-26)10-5-12-25(23(24)29)15-19-6-8-20(9-7-19)18(3)4/h6-9,17-18H,5,10-16H2,1-4H3
• InChIKey: XGNPXETWQDPONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(6-oxo-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)pentane-1,2-dione
• IUPAC传统名: 1-{7-[(4-isopropylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-4-methylpentane-1,2-dione
• 别名: 7-(4-isopropylbenzyl)-2-(4-methyl-2-oxopentanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0597982
• LogD (pH = 7.4): 4.0597982
• Log P: 4.0597982
• 摩尔折射率: 114.7981 cm^3
• 极化性: 44.42622 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.91
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4