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

• ChemBase编号: 319435
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: N1(C(=O)Cc2nonc2C)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1nonc1C
• InChI: InChI=1S/C13H21N5O3/c1-7(2)15-13(20)11-4-9(14)6-18(11)12(19)5-10-8(3)16-21-17-10/h7,9,11H,4-6,14H2,1-3H3,(H,15,20)/t9-,11+/m1/s1
• InChIKey: SDNKNXSNLXXYSG-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.720898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5509677
• LogD (pH = 7.4): -3.3491735
• Log P: -1.6112565
• 摩尔折射率: 75.8039 cm^3
• 极化性: 28.942358 Å^3
• 极化表面积: 114.35 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: 6
• 质子供体: 2
• Log P: -1.46
• LOG S: -1.42
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4