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

• ChemBase编号: 407202
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[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)CN1CCOC1=O
• InChI: InChI=1S/C16H21N3O5/c1-10-3-4-14(24-10)12-7-19(8-13(12)17-11(2)20)15(21)9-18-5-6-23-16(18)22/h3-4,12-13H,5-9H2,1-2H3,(H,17,20)/t12-,13-/m1/s1
• InChIKey: NLIIXEATZLSCDD-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0686054
• LogD (pH = 7.4): -1.0686053
• Log P: -1.0686053
• 摩尔折射率: 83.4195 cm^3
• 极化性: 32.22317 Å^3
• 极化表面积: 92.09 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: 1
• Log P: 0.14
• LOG S: -3.08
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4