(2S)-2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 202725
• 分子式: C21H16F3N3O2
• 平均质量: 399.3658496
• 单一同位素质量: 399.11946143
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1N(c2ccccc2C(F)(F)F)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H16F3N3O2/c1-20-17-13(12-6-2-4-8-15(12)25-17)10-11-26(20)19(29)27(18(20)28)16-9-5-3-7-14(16)21(22,23)24/h2-9,25H,10-11H2,1H3/t20-/m0/s1
• InChIKey: KDFYKBRHOXCROT-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164258635
• PubChem CID: 6570722

理论计算性质

• Acid pKa: 15.003991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9607854
• LogD (pH = 7.4): 3.9607854
• Log P: 3.9607854
• 摩尔折射率: 99.9356 cm^3
• 极化性: 38.11129 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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