(8S)-2-(4-bromophenyl)-6-cyclopropyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 201946
• 分子式: C23H20BrN3O2
• 平均质量: 450.3278
• 单一同位素质量: 449.0738889
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CC1)Cc1c(C2c2ccc(cc2)Br)[nH]c2c1cccc2
• Canonical SMILES: Brc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CC1
• InChI: InChI=1S/C23H20BrN3O2/c24-14-7-5-13(6-8-14)22-21-17(16-3-1-2-4-18(16)25-21)11-19-23(29)26(15-9-10-15)12-20(28)27(19)22/h1-8,15,19,22,25H,9-12H2/t19-,22?/m0/s1
• InChIKey: MBKIHRKTMYIFIY-YDNXMHBPSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(4-bromophenyl)-6-cyclopropyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(4-bromophenyl)-6-cyclopropyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164257856
• PubChem CID: 16399968

理论计算性质

• Acid pKa: 15.169936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2504241
• LogD (pH = 7.4): 3.250424
• Log P: 3.2504241
• 摩尔折射率: 113.1487 cm^3
• 极化性: 44.608395 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

• 分类: Derivatives & analogs of Natural Compounds