3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-fluoro-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 780017
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: C1(=O)Nc2c(C1CC(=O)N1CCN(c3nc(cnc3C)C)CC1)cc(cc2)F
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CCN(CC1)c1nc(C)cnc1C)cc(cc2)F
• InChI: InChI=1S/C20H22FN5O2/c1-12-11-22-13(2)19(23-12)26-7-5-25(6-8-26)18(27)10-16-15-9-14(21)3-4-17(15)24-20(16)28/h3-4,9,11,16H,5-8,10H2,1-2H3,(H,24,28)
• InChIKey: YTJSLDUBEGUSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-fluoro-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-fluoro-1,3-dihydroindol-2-one
• 别名: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-5-fluoro-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.392914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68200296
• LogD (pH = 7.4): 0.6825561
• Log P: 0.6825676
• 摩尔折射率: 103.9891 cm^3
• 极化性: 38.202847 Å^3
• 极化表面积: 78.43 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: 1.0
• LOG S: -4.79
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3