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

• ChemBase编号: 202585
• 分子式: C29H23ClF3N3O2
• 平均质量: 537.9600296
• 单一同位素质量: 537.14308933
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C1[C@@H]2Cc3c(C(N2C(=O)N1c1cc(ccc1Cl)C(F)(F)F)c1ccc(cc1)C(C)C)[nH]c1c3cccc1
• InChI: InChI=1S/C29H23ClF3N3O2/c1-15(2)16-7-9-17(10-8-16)26-25-20(19-5-3-4-6-22(19)34-25)14-24-27(37)36(28(38)35(24)26)23-13-18(29(31,32)33)11-12-21(23)30/h3-13,15,24,26,34H,14H2,1-2H3/t24-,26?/m0/s1
• InChIKey: SXTJQPGRDRHOHJ-QSAPEBAKSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-[2-chloro-5-(trifluoromethyl)phenyl]-10-[4-(propan-2-yl)phenyl]-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-isopropylphenyl)-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: 164258495
• PubChem CID: 16400242

理论计算性质

• Acid pKa: 12.918929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.1613135
• LogD (pH = 7.4): 7.161312
• Log P: 7.1613135
• 摩尔折射率: 138.5007 cm^3
• 极化性: 53.14696 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 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