2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

• ChemBase编号: 213498
• 分子式: C26H18FN3O4
• 平均质量: 455.4372232
• 单一同位素质量: 455.12813429
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C26H18FN3O4/c27-15-11-9-14(10-12-15)23-22-18(16-5-1-3-7-19(16)28-22)13-21-24(31)30(26(34)29(21)23)20-8-4-2-6-17(20)25(32)33/h1-12,21,23,28H,13H2,(H,32,33)/t21-,23?/m0/s1
• InChIKey: RCRNIZRHGANDGB-BBQAJUCSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• IUPAC传统名: 2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

登记号

• PubChem SID: 164269408
• PubChem CID: 16405081

理论计算性质

• Acid pKa: 3.319309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0701807
• LogD (pH = 7.4): 0.81275576
• Log P: 4.2346964
• 摩尔折射率: 121.004 cm^3
• 极化性: 46.848785 Å^3
• 极化表面积: 93.71 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