(15S)-13-[2-chloro-5-(trifluoromethyl)phenyl]-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 202909
• 分子式: C27H19ClF3N3O2
• 平均质量: 509.9068696
• 单一同位素质量: 509.1117892
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H19ClF3N3O2/c1-14-6-8-15(9-7-14)24-23-18(17-4-2-3-5-20(17)32-23)13-22-25(35)34(26(36)33(22)24)21-12-16(27(29,30)31)10-11-19(21)28/h2-12,22,24,32H,13H2,1H3/t22-,24?/m0/s1
• InChIKey: ITPWXGZEIKWAFE-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-[2-chloro-5-(trifluoromethyl)phenyl]-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC传统名: (15S)-13-[2-chloro-5-(trifluoromethyl)phenyl]-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164258819
• PubChem CID: 16400428

理论计算性质

• Acid pKa: 12.918929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.4297256
• LogD (pH = 7.4): 6.4297247
• Log P: 6.4297256
• 摩尔折射率: 129.3511 cm^3
• 极化性: 49.486256 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds