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

• ChemBase编号: 208934
• 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)CC(C)C)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC(C)C
• InChI: InChI=1S/C27H31N3O2/c1-5-18-10-12-19(13-11-18)21-15-30-23(31)16-29(14-17(2)3)26(32)27(30,4)25-24(21)20-8-6-7-9-22(20)28-25/h6-13,17,21,28H,5,14-16H2,1-4H3/t21?,27-/m0/s1
• InChIKey: YRZZCXMQZVJJCO-YQAGWJQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-ethylphenyl)-2-methyl-4-(2-methylpropyl)-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-(2-methylpropyl)-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: 164264844
• PubChem CID: 16402504

理论计算性质

• Acid pKa: 14.902283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3657026
• LogD (pH = 7.4): 4.3657026
• Log P: 4.3657026
• 摩尔折射率: 126.6982 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: Rare Derivatives of Natural Compounds