(2S)-8-(4-ethylphenyl)-2-methyl-4-[4-(propan-2-yl)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: 210498
• 分子式: C31H31N3O2
• 平均质量: 477.59674
• 单一同位素质量: 477.24162725
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)C(C)C)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C31H31N3O2/c1-5-20-10-12-22(13-11-20)25-18-33-30(36)34(23-16-14-21(15-17-23)19(2)3)29(35)31(33,4)28-27(25)24-8-6-7-9-26(24)32-28/h6-17,19,25,32H,5,18H2,1-4H3/t25?,31-/m0/s1
• InChIKey: QIHHSLBEPAPKPG-KHTLXAHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-8-(4-ethylphenyl)-2-methyl-4-[4-(propan-2-yl)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)-8-(4-ethylphenyl)-4-(4-isopropylphenyl)-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: 164266408
• PubChem CID: 16403322

理论计算性质

• Acid pKa: 14.900775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.7847133
• LogD (pH = 7.4): 6.784713
• Log P: 6.7847133
• 摩尔折射率: 142.3615 cm^3
• 极化性: 55.799026 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds