(2S)-4-(butan-2-yl)-9-(4-ethylphenyl)-2-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: 210809
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C(CC)C)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C(CC)C
• InChI: InChI=1S/C27H31N3O2/c1-5-17(3)29-16-23(31)30-15-21(19-13-11-18(6-2)12-14-19)24-20-9-7-8-10-22(20)28-25(24)27(30,4)26(29)32/h7-14,17,21,28H,5-6,15-16H2,1-4H3/t17?,21?,27-/m0/s1
• InChIKey: CYCISJJEWYAGFQ-NAHGBKNOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(butan-2-yl)-9-(4-ethylphenyl)-2-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-(sec-butyl)-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: 164266719
• PubChem CID: 16403501

理论计算性质

• Acid pKa: 14.902279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.417305
• LogD (pH = 7.4): 4.417305
• Log P: 4.417305
• 摩尔折射率: 126.6454 cm^3
• 极化性: 49.965137 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds