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

• ChemBase编号: 193189
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1occc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(Cc2ccco2)C(=O)[C@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C19H17N3O3/c23-18-11-21(9-12-4-3-7-25-12)19(24)17-8-14-13-5-1-2-6-15(13)20-16(14)10-22(17)18/h1-7,17,20H,8-11H2/t17-/m0/s1
• InChIKey: DDKWLINEIINWNU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164249099
• PubChem CID: 906462

理论计算性质

• Acid pKa: 15.358346
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0165864
• LogD (pH = 7.4): 1.0165864
• Log P: 1.0165864
• 摩尔折射率: 91.0354 cm^3
• 极化性: 35.83004 Å^3
• 极化表面积: 69.55 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