(2S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-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: 202920
• 分子式: C21H15ClF3N3O2
• 平均质量: 433.8109096
• 单一同位素质量: 433.08048908
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(F)(F)F
• InChI: InChI=1S/C21H15ClF3N3O2/c1-20-17-13(12-4-2-3-5-15(12)26-17)8-9-27(20)19(30)28(18(20)29)16-10-11(21(23,24)25)6-7-14(16)22/h2-7,10,26H,8-9H2,1H3/t20-/m0/s1
• InChIKey: DJHFIIIIBKWQTJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-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: 164258830
• PubChem CID: 6570835

理论计算性质

• Acid pKa: 15.003991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5648303
• LogD (pH = 7.4): 4.5648303
• Log P: 4.5648303
• 摩尔折射率: 104.7404 cm^3
• 极化性: 40.063946 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