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

• ChemBase编号: 194948
• 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)CCCC
• Canonical SMILES: CCCCN1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OC(C)C
• InChI: InChI=1S/C16H23NO4/c1-4-5-8-17-9-16-7-6-11(21-16)12(13(16)14(17)18)15(19)20-10(2)3/h6-7,10-13H,4-5,8-9H2,1-3H3/t11-,12?,13+,16-/m1/s1
• InChIKey: WRUVYAAJEWEACU-HCYBMXRASA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (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: isopropyl (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: 164250858
• PubChem CID: 16398449

理论计算性质

• Acid pKa: 16.09982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.398705
• LogD (pH = 7.4): 1.398705
• Log P: 1.398705
• 摩尔折射率: 77.7616 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: 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