methyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase编号: 201704
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)C(c1ccc(cc1)OC)C
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(c1ccc(cc1)OC)C)O2
• InChI: InChI=1S/C19H21NO5/c1-11(12-4-6-13(23-2)7-5-12)20-10-19-9-8-14(25-19)15(18(22)24-3)16(19)17(20)21/h4-9,11,14-16H,10H2,1-3H3/t11?,14-,15?,16+,19-/m1/s1
• InChIKey: NNCKSAGIHJUGAY-FRHYNDGOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC传统名: methyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

登记号

• PubChem SID: 164257614
• PubChem CID: 16399909

理论计算性质

• Acid pKa: 16.042538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2847999
• LogD (pH = 7.4): 1.2847999
• Log P: 1.2847999
• 摩尔折射率: 90.2152 cm^3
• 极化性: 35.216972 Å^3
• 极化表面积: 65.07 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

• 简要说明: Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds