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

• ChemBase编号: 846434
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C20H32N2O4/c1-26-18(24)9-8-17(23)22-13-11-20(15-22)10-5-12-21(19(20)25)14-16-6-3-2-4-7-16/h16H,2-15H2,1H3
• InChIKey: RIBADLPDFYMFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
• 别名: methyl 4-[7-(cyclohexylmethyl)-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): 1.4540116
• LogD (pH = 7.4): 1.4540129
• Log P: 1.4540129
• 摩尔折射率: 98.2796 cm^3
• 极化性: 38.593723 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.02
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5