(1S,9R)-11-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 225179
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: n12c([C@H]3CN(Cc4c(c(=O)cc(o4)CO)O)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: OCc1oc(CN2C[C@@H]3C[C@H](C2)c2n(C3)c(=O)ccc2)c(c(=O)c1)O
• InChI: InChI=1S/C18H20N2O5/c21-10-13-5-15(22)18(24)16(25-13)9-19-6-11-4-12(8-19)14-2-1-3-17(23)20(14)7-11/h1-3,5,11-12,21,24H,4,6-10H2
• InChIKey: BRBJJMKUWUWYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164281089
• PubChem CID: 56723737

理论计算性质

• Acid pKa: 9.151547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.12848
• LogD (pH = 7.4): -0.85677665
• Log P: -0.7235479
• 摩尔折射率: 96.5902 cm^3
• 极化性: 34.794827 Å^3
• 极化表面积: 90.31 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