(2S)-9-(4-ethylphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 209472
• 分子式: C31H31N3O2
• 平均质量: 477.59674
• 单一同位素质量: 477.24162725
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(cc1)C)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C31H31N3O2/c1-4-21-13-15-23(16-14-21)25-18-34-27(35)19-33(17-22-11-9-20(2)10-12-22)30(36)31(34,3)29-28(25)24-7-5-6-8-26(24)32-29/h5-16,25,32H,4,17-19H2,1-3H3/t25?,31-/m0/s1
• InChIKey: IXNGRIJRBZOWBY-KHTLXAHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-ethylphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(4-ethylphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164265382
• PubChem CID: 16402798

理论计算性质

• Acid pKa: 14.902278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.359294
• LogD (pH = 7.4): 5.359294
• Log P: 5.359294
• 摩尔折射率: 142.6078 cm^3
• 极化性: 55.817577 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