(8S)-6-hexyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 197203
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O4/c1-2-3-4-7-13-28-16-23(31)29-22(26(28)32)15-20-19-11-5-6-12-21(19)27-24(20)25(29)17-9-8-10-18(14-17)30(33)34/h5-6,8-12,14,22,25,27H,2-4,7,13,15-16H2,1H3/t22-,25?/m0/s1
• InChIKey: PGMOCGZDIZXQEI-XADRRFQNSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-hexyl-2-(3-nitrophenyl)-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-hexyl-2-(3-nitrophenyl)-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: 164253113
• PubChem CID: 16398928

理论计算性质

• Acid pKa: 15.169917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1691275
• LogD (pH = 7.4): 4.1691275
• Log P: 4.1691275
• 摩尔折射率: 128.715 cm^3
• 极化性: 50.0259 Å^3
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 7
• 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