1-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 522939
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC(=O)c1ccc(cc1)F)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CCC(=O)c2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C21H27FN2O3/c1-2-23-15-21(10-9-20(23)27)11-13-24(14-12-21)19(26)8-7-18(25)16-3-5-17(22)6-4-16/h3-6H,2,7-15H2,1H3
• InChIKey: JZHRUCOCXKCJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 2-ethyl-9-[4-(4-fluorophenyl)-4-oxobutanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.017529
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3802186
• LogD (pH = 7.4): 1.3802189
• Log P: 1.3802189
• 摩尔折射率: 101.0968 cm^3
• 极化性: 38.655735 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.19
• LOG S: -3.8
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5