2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(3,5-dimethylphenyl)-2-oxoacetamide

• ChemBase编号: 478270
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(C(=O)N1CCC2(N(CCN(C2)C)C)CC1)Nc1cc(cc(c1)C)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(=O)Nc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-15-11-16(2)13-17(12-15)21-18(25)19(26)24-7-5-20(6-8-24)14-22(3)9-10-23(20)4/h11-13H,5-10,14H2,1-4H3,(H,21,25)
• InChIKey: VWJSZFXTVCFQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(3,5-dimethylphenyl)-2-oxoacetamide
• IUPAC传统名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(3,5-dimethylphenyl)-2-oxoacetamide
• 别名: N-(3,5-dimethylphenyl)-2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.273483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5690647
• LogD (pH = 7.4): 0.027548868
• Log P: 1.6354971
• 摩尔折射率: 105.8047 cm^3
• 极化性: 39.955597 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: 1.13
• LOG S: -2.78
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2