3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-N-(4-methylphenyl)-3-oxopropanamide

• ChemBase编号: 837092
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(N(CCCN(C(=O)CC(=O)Nc3ccc(cc3)C)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H32N4O2/c1-17-5-7-18(8-6-17)22-19(26)15-20(27)25-12-4-11-24(3)21(16-25)9-13-23(2)14-10-21/h5-8H,4,9-16H2,1-3H3,(H,22,26)
• InChIKey: SAHKQUYEPAZFTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.161225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5657241
• LogD (pH = 7.4): -0.92434835
• Log P: 1.1146697
• 摩尔折射率: 110.1781 cm^3
• 极化性: 41.874928 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3