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

• ChemBase编号: 827363
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H]1[C@@H](c2oc(cc2)C)CN(C1)CCO
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CNC1=O)c1ccc(o1)C
• InChI: InChI=1S/C16H22N4O5/c1-10-2-3-13(25-10)11-7-19(4-5-21)8-12(11)18-14(22)9-20-15(23)6-17-16(20)24/h2-3,11-12,21H,4-9H2,1H3,(H,17,24)(H,18,22)/t11-,12-/m0/s1
• InChIKey: RCGLSTFGFYDNRH-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.635802
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2366195
• LogD (pH = 7.4): -2.5379193
• Log P: -2.076976
• 摩尔折射率: 87.4695 cm^3
• 极化性: 33.683487 Å^3
• 极化表面积: 115.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.86
• LOG S: -2.33
• 极化表面积: 115.12 Å^2
• 可自由旋转的化学键: 6