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

• ChemBase编号: 767836
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H34N2O2/c1-17(2)19-9-7-18(8-10-19)15-24-13-6-11-23(21(24)27)12-14-25(16-23)20(26)22(3,4)5/h7-10,17H,6,11-16H2,1-5H3
• InChIKey: OIPZLANBSUUDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,2-dimethylpropanoyl)-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): 4.1379905
• LogD (pH = 7.4): 4.1379914
• Log P: 4.1379914
• 摩尔折射率: 109.378 cm^3
• 极化性: 42.514885 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: 3.31
• LOG S: -3.81
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3