(2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 512069
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CN1C(=O)OCC1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H24N4O5/c1-2-18-16(23)14-7-13(9-21(14)8-12-3-5-25-11-12)19-15(22)10-20-4-6-26-17(20)24/h3,5,11,13-14H,2,4,6-10H2,1H3,(H,18,23)(H,19,22)/t13-,14+/m1/s1
• InChIKey: YTNGEMUIBSJKJI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(3-furylmethyl)-4-{[(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.506177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8020593
• LogD (pH = 7.4): -0.9780514
• Log P: -0.9454072
• 摩尔折射率: 91.7265 cm^3
• 极化性: 35.64595 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.08
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 7