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

• ChemBase编号: 199972
• 分子式: C23H21BrN4O2
• 平均质量: 465.34244
• 单一同位素质量: 464.08478793
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1cc(Br)ccc1)c1c([nH]2)cccc1
• Canonical SMILES: Brc1cccc(c1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H21BrN4O2/c1-23(2)21-17(16-8-3-4-9-18(16)26-21)11-19-22(30)27(13-20(29)28(19)23)25-12-14-6-5-7-15(24)10-14/h3-10,12,19,26H,11,13H2,1-2H3/b25-12+/t19-/m0/s1
• InChIKey: SAHJHYWZQWBHEE-BPDXMKQKSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-[(3-bromophenyl)methylidene]amino]-2,2-dimethyl-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)-6-[(E)-[(3-bromophenyl)methylidene]amino]-2,2-dimethyl-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: 164255882
• PubChem CID: 16399525

理论计算性质

• Acid pKa: 15.111934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6133153
• LogD (pH = 7.4): 3.6133432
• Log P: 3.6133435
• 摩尔折射率: 118.9141 cm^3
• 极化性: 46.06254 Å^3
• 极化表面积: 68.77 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