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

• ChemBase编号: 202442
• 分子式: C28H28BrN3O2
• 平均质量: 518.44482
• 单一同位素质量: 517.13648915
• SMILES: N12[C@H](C(=O)N(CC2=O)CCC2=CCCCC2)Cc2c(C1c1ccc(cc1)Br)[nH]c1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC1=CCCCC1
• InChI: InChI=1S/C28H28BrN3O2/c29-20-12-10-19(11-13-20)27-26-22(21-8-4-5-9-23(21)30-26)16-24-28(34)31(17-25(33)32(24)27)15-14-18-6-2-1-3-7-18/h4-6,8-13,24,27,30H,1-3,7,14-17H2/t24-,27?/m0/s1
• InChIKey: GEMMKRKWAWLBCU-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(4-bromophenyl)-6-[2-(cyclohex-1-en-1-yl)ethyl]-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-[2-(cyclohex-1-en-1-yl)ethyl]-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: 164258352
• PubChem CID: 16400157

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.860178
• LogD (pH = 7.4): 4.860178
• Log P: 4.860178
• 摩尔折射率: 137.2105 cm^3
• 极化性: 53.544624 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: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds