(8R)-6-[(E)-[(4-methylphenyl)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: 197647
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1ccc(cc1)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: Cc1ccc(cc1)/C=N/N1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-14-6-8-15(9-7-14)11-23-26-13-21(27)25-12-19-17(10-20(25)22(26)28)16-4-2-3-5-18(16)24-19/h2-9,11,20,24H,10,12-13H2,1H3/b23-11+/t20-/m1/s1
• InChIKey: KMQNYGOBEPDMAH-JGHSGIRGSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-[(E)-[(4-methylphenyl)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-methylphenyl)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: 164253557
• PubChem CID: 6873758

理论计算性质

• Acid pKa: 15.228617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6607556
• LogD (pH = 7.4): 2.6608593
• Log P: 2.6608605
• 摩尔折射率: 107.2755 cm^3
• 极化性: 41.452873 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