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

• ChemBase编号: 665930
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(N(CCN(C1)CC(=O)NCc1c(C)cccc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C(CN1CCN(C2(C1)CCNC(=O)CC2)C)NCc1ccccc1C
• InChI: InChI=1S/C20H30N4O2/c1-16-5-3-4-6-17(16)13-22-19(26)14-24-12-11-23(2)20(15-24)8-7-18(25)21-10-9-20/h3-6H,7-15H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: PIISYAQKTTUXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.478595
• LogD (pH = 7.4): -0.74318373
• Log P: 0.4622616
• 摩尔折射率: 103.2096 cm^3
• 极化性: 40.04252 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.15
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4