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

• ChemBase编号: 119554
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: C12[C@]3(O[C@H](C2C(=O)O)C=C3)CN(C1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C[C@@]34C(C2=O)C([C@@H](O4)C=C3)C(=O)O)ccc1OC
• InChI: InChI=1S/C19H21NO6/c1-24-12-4-3-11(9-14(12)25-2)6-8-20-10-19-7-5-13(26-19)15(18(22)23)16(19)17(20)21/h3-5,7,9,13,15-16H,6,8,10H2,1-2H3,(H,22,23)/t13-,15?,16?,19-/m1/s1
• InChIKey: FVDHBXQOSUJIFW-BECUHMJXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: (3aS,6R)-2-(3,4-dimethoxyphenethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162108073
• PubChem CID: 16394587

理论计算性质

• Acid pKa: 3.8924117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75968975
• LogD (pH = 7.4): -2.3641746
• Log P: 0.8533208
• 摩尔折射率: 92.2455 cm^3
• 极化性: 35.68828 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true