(1S,5R,7R)-3-(4-methoxyphenyl)-2-(2-methylprop-2-en-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 189073
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: [C@]123[C@H](C(=O)N(C1CC(=C)C)c1ccc(cc1)OC)C([C@@H](O2)C=C3)C(=O)O
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@]3(C1CC(=C)C)C=C[C@@H](C2C(=O)O)O3
• InChI: InChI=1S/C20H21NO5/c1-11(2)10-15-20-9-8-14(26-20)16(19(23)24)17(20)18(22)21(15)12-4-6-13(25-3)7-5-12/h4-9,14-17H,1,10H2,2-3H3,(H,23,24)/t14-,15?,16?,17+,20-/m1/s1
• InChIKey: BMKMRTFBOUSADG-RKROSOFCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,7R)-3-(4-methoxyphenyl)-2-(2-methylprop-2-en-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,5R,7R)-3-(4-methoxyphenyl)-2-(2-methylprop-2-en-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

登记号

• PubChem SID: 164244983
• PubChem CID: 16397243

理论计算性质

• Acid pKa: 3.9387062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4104449
• LogD (pH = 7.4): -1.214309
• Log P: 1.9788556
• 摩尔折射率: 94.0622 cm^3
• 极化性: 36.548546 Å^3
• 极化表面积: 76.07 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: 2 Isomers (4:3)
• 分类: Derivatives & analogs of Natural Compounds