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

• ChemBase编号: 200030
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)Cc3occc3)C2C)c2c([nH]1)cccc2
• Canonical SMILES: O=C1CN(Cc2ccco2)C(=O)[C@H]2N1C(C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-12-19-15(14-6-2-3-7-16(14)21-19)9-17-20(25)22(11-18(24)23(12)17)10-13-5-4-8-26-13/h2-8,12,17,21H,9-11H2,1H3/t12?,17-/m0/s1
• InChIKey: TWIAYLVYIVFTGO-TYJDENFWSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(furan-2-ylmethyl)-2-methyl-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)-2-methyl-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: 164255940
• PubChem CID: 16399542

理论计算性质

• Acid pKa: 15.286969
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4331615
• LogD (pH = 7.4): 1.4331615
• Log P: 1.4331615
• 摩尔折射率: 95.4542 cm^3
• 极化性: 37.67021 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