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

• ChemBase编号: 192418
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)Cc1occc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(Cc2ccco2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C21H21N3O3/c1-21(2)19-15(14-7-3-4-8-16(14)22-19)10-17-20(26)23(12-18(25)24(17)21)11-13-6-5-9-27-13/h3-9,17,22H,10-12H2,1-2H3/t17-/m0/s1
• InChIKey: XRWKSJWSNUPEHA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(furan-2-ylmethyl)-2,2-dimethyl-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)-2,2-dimethyl-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: 164248328
• PubChem CID: 1776555

理论计算性质

• Acid pKa: 15.214868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7137381
• LogD (pH = 7.4): 1.7137381
• Log P: 1.7137381
• 摩尔折射率: 100.0924 cm^3
• 极化性: 39.51093 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: Rare Derivatives of Natural Compounds