(2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 528702
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)[C@H]1NC(=O)CC1)c(c2)C
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C16H16N2O4/c1-8-6-15(20)22-13-5-9(2)12(7-10(8)13)18-16(21)11-3-4-14(19)17-11/h5-7,11H,3-4H2,1-2H3,(H,17,19)(H,18,21)/t11-/m0/s1
• InChIKey: ZTTJKXQAUSRDBY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(4,7-dimethyl-2-oxochromen-6-yl)-5-oxopyrrolidine-2-carboxamide
• 别名: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-5-oxopyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.021158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1675608
• LogD (pH = 7.4): 1.16747
• Log P: 1.167562
• 摩尔折射率: 81.1789 cm^3
• 极化性: 30.231445 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.86
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 2