N-{2-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}acetamide

• ChemBase编号: 766975
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C19H31N3O3/c1-15(23)20-12-17(24)22-11-9-19(14-22)8-5-10-21(18(19)25)13-16-6-3-2-4-7-16/h16H,2-14H2,1H3,(H,20,23)
• InChIKey: PRXXNVZHNBPYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.006032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37797153
• LogD (pH = 7.4): 0.37797192
• Log P: 0.37797287
• 摩尔折射率: 95.4207 cm^3
• 极化性: 37.189915 Å^3
• 极化表面积: 69.72 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: 1.28
• LOG S: -2.09
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4