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

• ChemBase编号: 769898
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@H](C2)N)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C13H20N4O4/c1-7-9(6-20-3)11(16-21-7)13(19)17-5-8(14)4-10(17)12(18)15-2/h8,10H,4-6,14H2,1-3H3,(H,15,18)/t8-,10+/m1/s1
• InChIKey: XOHVAZBEBBIZNW-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.768085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.584772
• LogD (pH = 7.4): -3.382688
• Log P: -1.6451368
• 摩尔折射率: 75.7818 cm^3
• 极化性: 28.483631 Å^3
• 极化表面积: 110.69 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: -3.68
• LOG S: 0.47
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 4