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

• ChemBase编号: 197985
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NC2CCCC2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NC1CCCC1
• InChI: InChI=1S/C18H20N2O4/c21-15-10-9-14(16(22)19-11-5-1-2-6-11)20(15)17-12-7-3-4-8-13(12)18(23)24-17/h3-4,7-8,11,14,17H,1-2,5-6,9-10H2,(H,19,22)/t14-,17?/m0/s1
• InChIKey: CAJZZHSZCXZUPK-MBIQTGHCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253895
• PubChem CID: 16399079

理论计算性质

• Acid pKa: 14.756419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7877449
• LogD (pH = 7.4): 1.7877449
• Log P: 1.7877449
• 摩尔折射率: 85.5231 cm^3
• 极化性: 33.430058 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: Derivatives & analogs of Natural Compounds