7-(cyclohexylmethyl)-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 347235
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)C2(CC2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)C1(C)CC1)CC1CCCCC1
• InChI: InChI=1S/C20H32N2O2/c1-19(9-10-19)17(23)22-13-11-20(15-22)8-5-12-21(18(20)24)14-16-6-3-2-4-7-16/h16H,2-15H2,1H3
• InChIKey: BCIHDAMIJDATOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(1-methylcyclopropyl)carbonyl]-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): 2.8190646
• LogD (pH = 7.4): 2.8190665
• Log P: 2.8190665
• 摩尔折射率: 94.5174 cm^3
• 极化性: 37.067707 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: 2.43
• LOG S: -2.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3