methyl (2S,4R)-4-[4-(2,4-dioxoimidazolidin-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 718964
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C17H20N4O5/c1-20-8-11(7-13(20)16(24)26-2)18-15(23)10-3-5-12(6-4-10)21-9-14(22)19-17(21)25/h3-6,11,13H,7-9H2,1-2H3,(H,18,23)(H,19,22,25)/t11-,13+/m1/s1
• InChIKey: DKNRAELNPPZQEL-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[4-(2,4-dioxoimidazolidin-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[4-(2,4-dioxoimidazolidin-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.064735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1714875
• LogD (pH = 7.4): -0.71168894
• Log P: -0.69158953
• 摩尔折射率: 90.8802 cm^3
• 极化性: 34.936974 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.07
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5