2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(2,4-dimethylphenyl)-2-oxoacetamide

• ChemBase编号: 715288
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)C(=O)Nc2c(cc(cc2)C)C)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C21H32N4O2/c1-16-6-7-18(17(2)14-16)22-19(26)20(27)25-11-5-10-24(4)21(15-25)8-12-23(3)13-9-21/h6-7,14H,5,8-13,15H2,1-4H3,(H,22,26)
• InChIKey: VJQNTJLOWFWQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(2,4-dimethylphenyl)-2-oxoacetamide
• IUPAC传统名: 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(2,4-dimethylphenyl)-2-oxoacetamide
• 别名: N-(2,4-dimethylphenyl)-2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.56861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6100478
• LogD (pH = 7.4): -0.01658274
• Log P: 1.6954567
• 摩尔折射率: 110.6701 cm^3
• 极化性: 41.79724 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.91
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2