(2S)-N-cyclopentyl-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 196625
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: C1(N2[C@H](C(=O)NC3CCCC3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC1CCCC1
• InChI: InChI=1S/C20H24N2O6/c1-26-14-9-7-12-16(17(14)27-2)20(25)28-19(12)22-13(8-10-15(22)23)18(24)21-11-5-3-4-6-11/h7,9,11,13,19H,3-6,8,10H2,1-2H3,(H,21,24)/t13-,19?/m0/s1
• InChIKey: GRBBCFZIFOHBFG-YTJLLHSVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252535
• PubChem CID: 16398824

理论计算性质

• Acid pKa: 14.454629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4724023
• LogD (pH = 7.4): 1.4724023
• Log P: 1.4724023
• 摩尔折射率: 98.4495 cm^3
• 极化性: 38.524525 Å^3
• 极化表面积: 94.17 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: L-isomer
• 分类: Derivatives & analogs of Natural Compounds