(2R)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}oxolane-2-carboxamide

• ChemBase编号: 376234
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)[C@@H]2OCCC2)cc1
• Canonical SMILES: O=C([C@H]1CCCO1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C16H20N2O3/c19-15-4-1-9-18(15)13-7-5-12(6-8-13)11-17-16(20)14-3-2-10-21-14/h5-8,14H,1-4,9-11H2,(H,17,20)/t14-/m1/s1
• InChIKey: JYEHWVINOYNHHY-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}oxolane-2-carboxamide
• 别名: (2R)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.096392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69027245
• LogD (pH = 7.4): 0.6902724
• Log P: 0.69027245
• 摩尔折射率: 78.5891 cm^3
• 极化性: 30.393099 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4