2-methylpropyl (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: 194806
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC(C)C)C=C3)CN(C1=O)CC(C)C
• Canonical SMILES: CC(COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC(C)C)O2)C
• InChI: InChI=1S/C17H25NO4/c1-10(2)7-18-9-17-6-5-12(22-17)13(14(17)15(18)19)16(20)21-8-11(3)4/h5-6,10-14H,7-9H2,1-4H3/t12-,13?,14+,17-/m1/s1
• InChIKey: QJWRTSJSHIQCKG-XWEZZZMOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl (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: 2-methylpropyl (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: 164250716
• PubChem CID: 16398409

理论计算性质

• Acid pKa: 16.098225
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7900294
• LogD (pH = 7.4): 1.7900294
• Log P: 1.7900294
• 摩尔折射率: 82.209 cm^3
• 极化性: 32.30678 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