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

• ChemBase编号: 203763
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)F)CCN2C(=O)CN(C1=O)C1CCCCC1)C
• Canonical SMILES: Fc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C1CCCCC1
• InChI: InChI=1S/C21H24FN3O2/c1-21-19-15(16-11-13(22)7-8-17(16)23-19)9-10-25(21)18(26)12-24(20(21)27)14-5-3-2-4-6-14/h7-8,11,14,23H,2-6,9-10,12H2,1H3/t21-/m0/s1
• InChIKey: TUMMBSNYNJCNOF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-cyclohexyl-13-fluoro-2-methyl-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)-4-cyclohexyl-13-fluoro-2-methyl-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: 164259673
• PubChem CID: 6571385

理论计算性质

• Acid pKa: 15.078093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.606605
• LogD (pH = 7.4): 2.606605
• Log P: 2.606605
• 摩尔折射率: 99.9758 cm^3
• 极化性: 39.350697 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 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