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

• ChemBase编号: 194809
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCC)C=C3)C(c1ccccc1)C
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(c1ccccc1)C)O2
• InChI: InChI=1S/C21H25NO4/c1-3-4-12-25-20(24)17-16-10-11-21(26-16)13-22(19(23)18(17)21)14(2)15-8-6-5-7-9-15/h5-11,14,16-18H,3-4,12-13H2,1-2H3/t14?,16-,17?,18+,21-/m1/s1
• InChIKey: XJEFGTNFHAWRLF-LAXTXFJTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250719
• PubChem CID: 16398410

理论计算性质

• Acid pKa: 16.042236
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7663703
• LogD (pH = 7.4): 2.7663703
• Log P: 2.7663703
• 摩尔折射率: 97.6256 cm^3
• 极化性: 38.19294 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds