(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 195644
• 分子式: C23H28N2O6
• 平均质量: 428.47822
• 单一同位素质量: 428.19473663
• SMILES: C1(N2[C@H](C(=O)NCCC3=CCCCC3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H28N2O6/c1-29-17-10-8-15-19(20(17)30-2)23(28)31-22(15)25-16(9-11-18(25)26)21(27)24-13-12-14-6-4-3-5-7-14/h6,8,10,16,22H,3-5,7,9,11-13H2,1-2H3,(H,24,27)/t16-,22?/m0/s1
• InChIKey: LRJOQNKYVZBDIC-CISYCMJJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164251554
• PubChem CID: 16398620

理论计算性质

• Acid pKa: 14.682072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1930192
• LogD (pH = 7.4): 2.1930192
• Log P: 2.1930192
• 摩尔折射率: 113.3093 cm^3
• 极化性: 43.76893 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds