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

• ChemBase编号: 189261
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: [C@]123[C@H](C(=O)N(C1CC=C)c1c(C)cccc1)C([C@@H](O2)C=C3)C(=O)O
• Canonical SMILES: C=CCC1N(C(=O)[C@H]2[C@]31C=C[C@H](O3)C2C(=O)O)c1ccccc1C
• InChI: InChI=1S/C19H19NO4/c1-3-6-14-19-10-9-13(24-19)15(18(22)23)16(19)17(21)20(14)12-8-5-4-7-11(12)2/h3-5,7-10,13-16H,1,6H2,2H3,(H,22,23)/t13-,14?,15?,16+,19-/m1/s1
• InChIKey: YVOPSVWVGZDOKC-GDWAVCMYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245171
• PubChem CID: 16397288

理论计算性质

• Acid pKa: 4.232408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1185236
• LogD (pH = 7.4): -0.6045589
• Log P: 2.406587
• 摩尔折射率: 88.3582 cm^3
• 极化性: 33.93857 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers & Rotamers
• 分类: Derivatives & analogs of Natural Compounds