(2S)-9-(4-bromophenyl)-4-cyclopropyl-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: 209669
• 分子式: C24H22BrN3O2
• 平均质量: 464.35438
• 单一同位素质量: 463.08953896
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C24H22BrN3O2/c1-24-22-21(17-4-2-3-5-19(17)26-22)18(14-6-8-15(25)9-7-14)12-28(24)20(29)13-27(23(24)30)16-10-11-16/h2-9,16,18,26H,10-13H2,1H3/t18?,24-/m0/s1
• InChIKey: FMXJAWHDQWSVPY-LUTIACGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-bromophenyl)-4-cyclopropyl-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-bromophenyl)-4-cyclopropyl-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

登记号

• PubChem SID: 164265579
• PubChem CID: 16402893

理论计算性质

• Acid pKa: 14.902279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3977265
• LogD (pH = 7.4): 3.3977265
• Log P: 3.3977265
• 摩尔折射率: 118.1458 cm^3
• 极化性: 46.443764 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

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