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

• ChemBase编号: 786815
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)COCc1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)COCc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-14-8-9-19(26-14)17-10-22(11-18(17)21-15(2)23)20(24)13-25-12-16-6-4-3-5-7-16/h3-9,17-18H,10-13H2,1-2H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: XJEYSAOBAQZXBN-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.123303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9155872
• LogD (pH = 7.4): 0.91558725
• Log P: 0.91558725
• 摩尔折射率: 97.1307 cm^3
• 极化性: 37.519085 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6