2-ethyl-9-[4-(4-methylphenyl)-4-oxobutyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 361411
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCCC(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CCCC(=O)c2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C22H32N2O2/c1-3-24-17-22(11-10-21(24)26)12-15-23(16-13-22)14-4-5-20(25)19-8-6-18(2)7-9-19/h6-9H,3-5,10-17H2,1-2H3
• InChIKey: HVDLROVLFPDKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[4-(4-methylphenyl)-4-oxobutyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[4-(4-methylphenyl)-4-oxobutyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[4-(4-methylphenyl)-4-oxobutyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.487236
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3348572
• LogD (pH = 7.4): 1.3651394
• Log P: 2.7028384
• 摩尔折射率: 106.2961 cm^3
• 极化性: 41.050285 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6