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

• ChemBase编号: 638261
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1onc(c1)C)N
• InChI: InChI=1S/C13H20N4O3/c1-3-15-13(19)11-5-9(14)7-17(11)12(18)6-10-4-8(2)16-20-10/h4,9,11H,3,5-7,14H2,1-2H3,(H,15,19)/t9-,11+/m1/s1
• InChIKey: RPDMNBBBQOQYLK-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6576967
• LogD (pH = 7.4): -3.4558976
• Log P: -1.7179806
• 摩尔折射率: 72.706 cm^3
• 极化性: 27.936584 Å^3
• 极化表面积: 101.46 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: 2
• Log P: -1.47
• LOG S: -1.3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4