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

• ChemBase编号: 405870
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C(=O)Nc2c(CC)cccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-16-7-5-6-8-17(16)21-18(25)19(26)24-14-13-23(3)20(15-24)9-11-22(2)12-10-20/h5-8H,4,9-15H2,1-3H3,(H,21,25)
• InChIKey: MYNXJKUKYQYQHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.326041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0061116
• LogD (pH = 7.4): -7.6903217E-4
• Log P: 1.5666443
• 摩尔折射率: 105.3645 cm^3
• 极化性: 40.032505 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: 2.02
• LOG S: -3.54
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3