2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 817356
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NC(c1ccc(cc1)C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CC(=O)NC(c2ccc(cc2)C)C)CCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-4-25-16-22(10-9-21(25)27)11-13-24(14-12-22)15-20(26)23-18(3)19-7-5-17(2)6-8-19/h5-8,18H,4,9-16H2,1-3H3,(H,23,26)
• InChIKey: GQSIXWRQWNWKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.541148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21087089
• LogD (pH = 7.4): 1.4974656
• Log P: 1.980707
• 摩尔折射率: 108.7749 cm^3
• 极化性: 42.199287 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5