2-methylpropyl (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: 194710
• 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)OCC(C)C)C=C3)C(c1ccccc1)C
• Canonical SMILES: CC(N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCC(C)C)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-13(2)11-25-20(24)17-16-9-10-21(26-16)12-22(19(23)18(17)21)14(3)15-7-5-4-6-8-15/h4-10,13-14,16-18H,11-12H2,1-3H3/t14?,16-,17?,18+,21-/m1/s1
• InChIKey: NTGQCMRXASLWIR-LAXTXFJTSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl (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: 2-methylpropyl (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: 164250620
• PubChem CID: 16398378

理论计算性质

• Acid pKa: 16.042233
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6867743
• LogD (pH = 7.4): 2.6867745
• Log P: 2.6867745
• 摩尔折射率: 97.4962 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: 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