2-cyclobutanecarbonyl-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 501986
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CCC1CCCCC1)C1CCC1
• InChI: InChI=1S/C21H34N2O2/c24-19(18-8-4-9-18)23-15-12-21(16-23)11-5-13-22(20(21)25)14-10-17-6-2-1-3-7-17/h17-18H,1-16H2
• InChIKey: SZPJZHMTZNJYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclobutanecarbonyl-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclobutylcarbonyl)-7-(2-cyclohexylethyl)-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): 3.074235
• LogD (pH = 7.4): 3.074236
• Log P: 3.074236
• 摩尔折射率: 99.2954 cm^3
• 极化性: 38.90821 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: 3.0
• LOG S: -3.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4