ethyl (1S,5R,7R)-3-(4-chlorophenyl)-4-oxo-2-(prop-2-en-1-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase编号: 189029
• 分子式: C20H20ClNO4
• 平均质量: 373.8301
• 单一同位素质量: 373.10808581
• SMILES: [C@@]123[C@H](C(=O)N(C2CC=C)c2ccc(cc2)Cl)C([C@@H](O1)C=C3)C(=O)OCC
• Canonical SMILES: C=CCC1N(c2ccc(cc2)Cl)C(=O)[C@H]2[C@]31C=C[C@H](O3)C2C(=O)OCC
• InChI: InChI=1S/C20H20ClNO4/c1-3-5-15-20-11-10-14(26-20)16(19(24)25-4-2)17(20)18(23)22(15)13-8-6-12(21)7-9-13/h3,6-11,14-17H,1,4-5H2,2H3/t14-,15?,16?,17+,20-/m1/s1
• InChIKey: ZXQWXPZHCBDOMJ-RKROSOFCSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S,5R,7R)-3-(4-chlorophenyl)-4-oxo-2-(prop-2-en-1-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC传统名: ethyl (1S,5R,7R)-3-(4-chlorophenyl)-4-oxo-2-(prop-2-en-1-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

登记号

• PubChem SID: 164244939
• PubChem CID: 16397235

理论计算性质

• Acid pKa: 12.693329
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9999123
• LogD (pH = 7.4): 2.99991
• Log P: 2.9999123
• 摩尔折射率: 97.6395 cm^3
• 极化性: 37.992577 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 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