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

• ChemBase编号: 194724
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: [C@H]12[C@]3(O[C@H](C1C(=O)OC(C)C)C=C3)CN(C2=O)CC(C)C
• Canonical SMILES: CC(CN1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OC(C)C)C
• InChI: InChI=1S/C16H23NO4/c1-9(2)7-17-8-16-6-5-11(21-16)12(13(16)14(17)18)15(19)20-10(3)4/h5-6,9-13H,7-8H2,1-4H3/t11-,12?,13+,16-/m1/s1
• InChIKey: AIKSBWRNUJQFKA-HCYBMXRASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250634
• PubChem CID: 16398384

理论计算性质

• Acid pKa: 16.097935
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3191092
• LogD (pH = 7.4): 1.3191092
• Log P: 1.3191092
• 摩尔折射率: 77.6322 cm^3
• 极化性: 30.47275 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 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