N-[(3,4-dimethoxyphenyl)methyl]-2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}acetamide

• ChemBase编号: 476624
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CN2C(=O)CC3(CC2=O)CCCC3)ccc1OC
• InChI: InChI=1S/C20H26N2O5/c1-26-15-6-5-14(9-16(15)27-2)12-21-17(23)13-22-18(24)10-20(11-19(22)25)7-3-4-8-20/h5-6,9H,3-4,7-8,10-13H2,1-2H3,(H,21,23)
• InChIKey: HKLVGQUMNWOAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{7,9-dioxo-8-azaspiro[4.5]decan-8-yl}acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(7,9-dioxo-8-azaspiro[4.5]dec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.966205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99109817
• LogD (pH = 7.4): 0.99109817
• Log P: 0.99109817
• 摩尔折射率: 98.5451 cm^3
• 极化性: 38.54002 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6