7-(cyclohexylmethyl)-2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 843960
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C20H34N2O2/c1-19(2,3)17(23)22-13-11-20(15-22)10-7-12-21(18(20)24)14-16-8-5-4-6-9-16/h16H,4-15H2,1-3H3
• InChIKey: KKUDNMUXGWAGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-(2,2-dimethylpropanoyl)-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): 3.2827904
• LogD (pH = 7.4): 3.2827926
• Log P: 3.2827926
• 摩尔折射率: 96.3196 cm^3
• 极化性: 37.794704 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3