(2S,4R)-4-amino-N-methyl-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 840104
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)c2cc(no2)CC(C)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1onc(c1)CC(C)C)N
• InChI: InChI=1S/C14H22N4O3/c1-8(2)4-10-6-12(21-17-10)14(20)18-7-9(15)5-11(18)13(19)16-3/h6,8-9,11H,4-5,7,15H2,1-3H3,(H,16,19)/t9-,11+/m1/s1
• InChIKey: APDDBQGMKWGPBY-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(3-isobutylisoxazol-5-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.625674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5624645
• LogD (pH = 7.4): -2.3603728
• Log P: -0.62283033
• 摩尔折射率: 77.6825 cm^3
• 极化性: 29.56912 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: -2.21
• LOG S: -0.77
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4