(7S)-9-[2-(4-bromophenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase编号: 218547
• 分子式: C20H17BrN2O3
• 平均质量: 413.26458
• 单一同位素质量: 412.04225441
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C20H17BrN2O3/c21-14-9-7-13(8-10-14)18(24)12-23-16-5-2-1-4-15(16)19(25)22-11-3-6-17(22)20(23)26/h1-2,4-5,7-10,17H,3,6,11-12H2/t17-/m0/s1
• InChIKey: JQFCDKCXRBHXBC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (7S)-9-[2-(4-bromophenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC传统名: (7S)-9-[2-(4-bromophenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

登记号

• PubChem SID: 164274457
• PubChem CID: 16408505

理论计算性质

• Acid pKa: 14.678169
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6930723
• LogD (pH = 7.4): 2.6930723
• Log P: 2.6930723
• 摩尔折射率: 101.1604 cm^3
• 极化性: 38.241558 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 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