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

• ChemBase编号: 619262
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: C1(=O)NC(=O)CN1CC(=O)N[C@@H]1[C@@H](c2oc(cc2)C)CN(C(=O)C)C1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)C(=O)C
• InChI: InChI=1S/C16H20N4O5/c1-9-3-4-13(25-9)11-5-19(10(2)21)6-12(11)17-14(22)7-20-8-15(23)18-16(20)24/h3-4,11-12H,5-8H2,1-2H3,(H,17,22)(H,18,23,24)/t11-,12-/m0/s1
• InChIKey: OEYPEZGRHJHRMY-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1600125
• LogD (pH = 7.4): -2.1625724
• 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: -0.8
• LOG S: -2.37
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 4