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

• ChemBase编号: 200992
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)C(C)C
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(C)C)O2
• InChI: InChI=1S/C13H17NO4/c1-7(2)14-6-13-5-4-8(18-13)9(12(16)17-3)10(13)11(14)15/h4-5,7-10H,6H2,1-3H3/t8-,9?,10+,13-/m1/s1
• InChIKey: JRWQJZGOGNTXGY-STJJODOGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256902
• PubChem CID: 16399760

理论计算性质

• Acid pKa: 16.079412
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07480603
• LogD (pH = 7.4): 0.07480604
• Log P: 0.07480604
• 摩尔折射率: 63.888 cm^3
• 极化性: 24.979975 Å^3
• 极化表面积: 55.84 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