2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 828955
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C12(N(CCN(C1)CC(=O)NCc1c(OC)cccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H32N4O3/c1-23-11-10-21(9-8-20(23)27)16-25(13-12-24(21)2)15-19(26)22-14-17-6-4-5-7-18(17)28-3/h4-7H,8-16H2,1-3H3,(H,22,26)
• InChIKey: NPEWWJIPMYEPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.38499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7918298
• LogD (pH = 7.4): -1.0285702
• Log P: 0.014845003
• 摩尔折射率: 109.5283 cm^3
• 极化性: 42.640347 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5