(2S,4R)-1-benzyl-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 571706
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1onc(c1)C)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-21-20(26)18-10-16(13-24(18)12-15-7-5-4-6-8-15)22-19(25)11-17-9-14(2)23-27-17/h4-9,16,18H,3,10-13H2,1-2H3,(H,21,26)(H,22,25)/t16-,18+/m1/s1
• InChIKey: ULJCMXMWAOFOOH-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-N-ethyl-4-{[(3-methylisoxazol-5-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.722886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76292473
• LogD (pH = 7.4): 0.49169955
• Log P: 0.59844476
• 摩尔折射率: 102.4912 cm^3
• 极化性: 39.307404 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.02
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7