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

• ChemBase编号: 202469
• 分子式: C22H17ClF3N3O3
• 平均质量: 463.8368896
• 单一同位素质量: 463.09105376
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(F)(F)F)cc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C22H17ClF3N3O3/c1-21-18-13(14-10-12(32-2)4-5-16(14)27-18)7-8-28(21)20(31)29(19(21)30)17-6-3-11(23)9-15(17)22(24,25)26/h3-6,9-10,27H,7-8H2,1-2H3/t21-/m0/s1
• InChIKey: UMGUMPBFHKWEQQ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-2-methyl-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)-4-[4-chloro-2-(trifluoromethyl)phenyl]-12-methoxy-2-methyl-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: 164258379
• PubChem CID: 6570529

理论计算性质

• Acid pKa: 15.332802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.407159
• LogD (pH = 7.4): 4.407159
• Log P: 4.407159
• 摩尔折射率: 111.2036 cm^3
• 极化性: 42.60471 Å^3
• 极化表面积: 65.64 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