4-fluoro-N-(4-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide

• ChemBase编号: 193927
• 分子式: C24H22FN3O4S
• 平均质量: 467.5125832
• 单一同位素质量: 467.13150542
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H22FN3O4S/c25-19-6-4-17(5-7-19)24(30)26-20-8-10-21(11-9-20)33(31,32)27-13-16-12-18(15-27)22-2-1-3-23(29)28(22)14-16/h1-11,16,18H,12-15H2,(H,26,30)
• InChIKey: SWARATDWIPJEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(4-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide
• IUPAC传统名: 4-fluoro-N-{4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylsulfonyl]phenyl}benzamide

登记号

• PubChem SID: 164249837
• PubChem CID: 1798163

理论计算性质

• Acid pKa: 10.93996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.174239
• LogD (pH = 7.4): 2.1741214
• Log P: 2.1742404
• 摩尔折射率: 125.9941 cm^3
• 极化性: 46.721256 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 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