benzyl (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: 194779
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCc2ccccc2)C=C3)CN(C1=O)CC(C)C
• Canonical SMILES: CC(CN1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H23NO4/c1-13(2)10-21-12-20-9-8-15(25-20)16(17(20)18(21)22)19(23)24-11-14-6-4-3-5-7-14/h3-9,13,15-17H,10-12H2,1-2H3/t15-,16?,17+,20-/m1/s1
• InChIKey: GKLMCSNYELNRNL-MQWDNKACSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (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: benzyl (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: 164250689
• PubChem CID: 16398402

理论计算性质

• Acid pKa: 16.097887
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2701993
• LogD (pH = 7.4): 2.2701993
• Log P: 2.2701993
• 摩尔折射率: 93.0774 cm^3
• 极化性: 36.3532 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