ethyl 2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetate

• ChemBase编号: 220409
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: N12C(=O)c3c(N(C(=O)[C@@H]1C[C@@H](C2)O)CC(=O)OCC)cccc3
• Canonical SMILES: CCOC(=O)CN1C(=O)[C@@H]2C[C@@H](CN2C(=O)c2c1cccc2)O
• InChI: InChI=1S/C16H18N2O5/c1-2-23-14(20)9-18-12-6-4-3-5-11(12)15(21)17-8-10(19)7-13(17)16(18)22/h3-6,10,13,19H,2,7-9H2,1H3/t10-,13-/m0/s1
• InChIKey: PCXIUDUAIJGXIX-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetate
• IUPAC传统名: ethyl 2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetate

登记号

• PubChem SID: 164276319
• PubChem CID: 17572221

理论计算性质

• Acid pKa: 13.718284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47491497
• LogD (pH = 7.4): -0.47491506
• Log P: -0.47491485
• 摩尔折射率: 80.5561 cm^3
• 极化性: 30.962492 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 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