(2S)-N-cyclohexyl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 197516
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NC2CCCCC2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NC1CCCCC1
• InChI: InChI=1S/C19H22N2O4/c22-16-11-10-15(17(23)20-12-6-2-1-3-7-12)21(16)18-13-8-4-5-9-14(13)19(24)25-18/h4-5,8-9,12,15,18H,1-3,6-7,10-11H2,(H,20,23)/t15-,18?/m0/s1
• InChIKey: UMZPNGRRXISYFG-BUSXIPJBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclohexyl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-cyclohexyl-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253426
• PubChem CID: 16398984

理论计算性质

• Acid pKa: 14.809494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2323136
• LogD (pH = 7.4): 2.2323136
• Log P: 2.2323136
• 摩尔折射率: 90.1241 cm^3
• 极化性: 35.263496 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 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: Rare Derivatives of Natural Compounds