methyl 4-[7-(2-cyclohexylethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

• ChemBase编号: 691046
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(C(=O)CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2=O)CCC1CCCCC1
• InChI: InChI=1S/C21H34N2O4/c1-27-19(25)9-8-18(24)23-15-12-21(16-23)11-5-13-22(20(21)26)14-10-17-6-3-2-4-7-17/h17H,2-16H2,1H3
• InChIKey: UMAYGXAFZASJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[7-(2-cyclohexylethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[7-(2-cyclohexylethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• 别名: methyl 4-[7-(2-cyclohexylethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8206271
• LogD (pH = 7.4): 1.8206278
• Log P: 1.8206278
• 摩尔折射率: 102.9576 cm^3
• 极化性: 40.429066 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.56
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6