N-[(3S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 359834
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H20N4O5/c1-9-3-4-13(25-9)11-6-19(7-12(11)18-10(2)21)15(23)8-20-14(22)5-17-16(20)24/h3-4,11-12H,5-8H2,1-2H3,(H,17,24)(H,18,21)/t11-,12-/m1/s1
• InChIKey: CAECPLVGUXNGIQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2,5-dioxoimidazolidin-1-yl)acetyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.49641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1599803
• LogD (pH = 7.4): -2.1600142
• Log P: -2.1599798
• 摩尔折射率: 85.4484 cm^3
• 极化性: 32.783127 Å^3
• 极化表面积: 111.96 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: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.26
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 4