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

• ChemBase编号: 478100
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(C(=O)C(O)(C)C)CC1
• Canonical SMILES: O=C(C(O)(C)C)N1CCC2(C1)CCCN(C2=O)CCC1CCCCC1
• InChI: InChI=1S/C20H34N2O3/c1-19(2,25)17(23)22-14-11-20(15-22)10-6-12-21(18(20)24)13-9-16-7-4-3-5-8-16/h16,25H,3-15H2,1-2H3
• InChIKey: GSLWQLAOTMGURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(2-hydroxy-2-methylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(2-hydroxy-2-methylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-cyclohexylethyl)-2-(2-hydroxy-2-methylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.3051195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0341525
• LogD (pH = 7.4): 2.0341525
• Log P: 2.0341532
• 摩尔折射率: 98.2046 cm^3
• 极化性: 38.424145 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.37
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4