(8R)-6-[(E)-[(4-nitrophenyl)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: 197048
• 分子式: C21H17N5O4
• 平均质量: 403.39078
• 单一同位素质量: 403.12805405
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1ccc([N+](=O)[O-])cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccc(cc2)[N+](=O)[O-])CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H17N5O4/c27-20-12-25(22-10-13-5-7-14(8-6-13)26(29)30)21(28)19-9-16-15-3-1-2-4-17(15)23-18(16)11-24(19)20/h1-8,10,19,23H,9,11-12H2/b22-10+/t19-/m1/s1
• InChIKey: PJOWHBWUVIKUTR-SKFLCBSZSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-[(E)-[(4-nitrophenyl)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-nitrophenyl)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: 164252958
• PubChem CID: 9690500

理论计算性质

• Acid pKa: 15.228616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0874097
• LogD (pH = 7.4): 2.0874233
• Log P: 2.0874233
• 摩尔折射率: 109.559 cm^3
• 极化性: 41.558495 Å^3
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 3
• 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