(2R)-4-[(E)-[(4-bromophenyl)methylidene]amino]-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: 196937
• 分子式: C22H19BrN4O2
• 平均质量: 451.31586
• 单一同位素质量: 450.06913787
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1ccc(Br)cc1)C
• Canonical SMILES: Brc1ccc(cc1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H19BrN4O2/c1-22-20-17(16-4-2-3-5-18(16)25-20)10-11-26(22)19(28)13-27(21(22)29)24-12-14-6-8-15(23)9-7-14/h2-9,12,25H,10-11,13H2,1H3/b24-12+/t22-/m1/s1
• InChIKey: BFAPKRIPMFHSIF-XUHCNCODSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-[(E)-[(4-bromophenyl)methylidene]amino]-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: (2R)-4-[(E)-[(4-bromophenyl)methylidene]amino]-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: 164252847
• PubChem CID: 16398875

理论计算性质

• Acid pKa: 14.98768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3489318
• LogD (pH = 7.4): 3.3489575
• Log P: 3.3489578
• 摩尔折射率: 114.5704 cm^3
• 极化性: 44.228085 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