2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 598957
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(CC(=O)NCc2c(C)cccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C21H31N3O3/c1-17-6-3-4-7-18(17)14-22-19(25)15-23-11-9-21(16-23)8-5-10-24(20(21)26)12-13-27-2/h3-4,6-7H,5,8-16H2,1-2H3,(H,22,25)
• InChIKey: BUUSVNAOGZYHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.446494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4814427
• LogD (pH = 7.4): 0.29080474
• Log P: 1.2277143
• 摩尔折射率: 106.1018 cm^3
• 极化性: 41.052433 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.94
• LOG S: -3.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7