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

• ChemBase编号: 194769
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC)C=C3)CN(C1=O)CCCC
• Canonical SMILES: CCCCN1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCC
• InChI: InChI=1S/C15H21NO4/c1-3-5-8-16-9-15-7-6-10(20-15)11(12(15)13(16)17)14(18)19-4-2/h6-7,10-12H,3-5,8-9H2,1-2H3/t10-,11?,12+,15-/m1/s1
• InChIKey: DARIMEJHOIUCOT-GSNLGQFWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250679
• PubChem CID: 16398397

理论计算性质

• Acid pKa: 16.100119
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98213
• LogD (pH = 7.4): 0.98213005
• Log P: 0.98213005
• 摩尔折射率: 73.3428 cm^3
• 极化性: 28.640106 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: Derivatives & analogs of Natural Compounds