(2S)-13-fluoro-2,4-dimethyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 203148
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)C)C
• Canonical SMILES: Fc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C
• InChI: InChI=1S/C16H16FN3O2/c1-16-14-10(11-7-9(17)3-4-12(11)18-14)5-6-20(16)13(21)8-19(2)15(16)22/h3-4,7,18H,5-6,8H2,1-2H3/t16-/m0/s1
• InChIKey: SZAGMIDBNOAFNR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-fluoro-2,4-dimethyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-13-fluoro-2,4-dimethyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164259058
• PubChem CID: 6571019

理论计算性质

• Acid pKa: 15.078102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8073345
• LogD (pH = 7.4): 0.8073345
• Log P: 0.8073345
• 摩尔折射率: 78.9616 cm^3
• 极化性: 30.887127 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds