N-[(4-fluorophenyl)methyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase编号: 181147
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCc4ccc(F)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O3/c23-18-6-4-15(5-7-18)11-24-20(27)8-9-21(28)25-12-16-10-17(14-25)19-2-1-3-22(29)26(19)13-16/h1-7,16-17H,8-14H2,(H,24,27)/t16?,17-/m0/s1
• InChIKey: SBMMVWNLPKALNQ-DJNXLDHESA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

登记号

• PubChem SID: 164237057
• PubChem CID: 1755644

理论计算性质

• Acid pKa: 14.899099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43885842
• LogD (pH = 7.4): 0.43885988
• Log P: 0.4388599
• 摩尔折射率: 108.9354 cm^3
• 极化性: 40.44763 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds