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

• ChemBase编号: 195428
• 分子式: C21H17BrN4O2
• 平均质量: 437.28928
• 单一同位素质量: 436.0534878
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1ccc(Br)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: Brc1ccc(cc1)/C=N/N1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H17BrN4O2/c22-14-7-5-13(6-8-14)10-23-26-12-20(27)25-11-18-16(9-19(25)21(26)28)15-3-1-2-4-17(15)24-18/h1-8,10,19,24H,9,11-12H2/b23-10+/t19-/m1/s1
• InChIKey: XWMPPGDKNKMFAU-LCLGRWFKSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-[(E)-[(4-bromophenyl)methylidene]amino]-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: (8R)-6-[(E)-[(4-bromophenyl)methylidene]amino]-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: 164251338
• PubChem CID: 9560434

理论计算性质

• Acid pKa: 15.228617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9161673
• LogD (pH = 7.4): 2.9161916
• Log P: 2.9161918
• 摩尔折射率: 109.8571 cm^3
• 极化性: 42.39706 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