ethyl 5-fluoro-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamido}-1H-indole-2-carboxylate

• ChemBase编号: 187347
• 分子式: C24H25FN4O4
• 平均质量: 452.4781032
• 单一同位素质量: 452.18598352
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)NC(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cc(cc2)F
• InChI: InChI=1S/C24H25FN4O4/c1-2-33-24(32)23-22(17-9-16(25)6-7-18(17)26-23)27-20(30)13-28-10-14-8-15(12-28)19-4-3-5-21(31)29(19)11-14/h3-7,9,14-15,26H,2,8,10-13H2,1H3,(H,27,30)/t14?,15-/m0/s1
• InChIKey: SMJUTDPWVSPTSJ-LOACHALJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-fluoro-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamido}-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 5-fluoro-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamido}-1H-indole-2-carboxylate

登记号

• PubChem SID: 164243257
• PubChem CID: 1764571

理论计算性质

• 极化性: 46.692604 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.623548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64377266
• LogD (pH = 7.4): 2.0309155
• Log P: 2.1872294
• 摩尔折射率: 124.5392 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds