methyl (2S,4R)-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 568364
• 分子式: C14H21N3O5
• 平均质量: 311.33364
• 单一同位素质量: 311.14812079
• SMILES: c1(c(c(on1)C)COC)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COCc1c(C)onc1C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• InChI: InChI=1S/C14H21N3O5/c1-8-10(7-20-3)12(16-22-8)13(18)15-9-5-11(14(19)21-4)17(2)6-9/h9,11H,5-7H2,1-4H3,(H,15,18)/t9-,11+/m1/s1
• InChIKey: DOUMSMQZRJMDKB-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4031515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62838006
• LogD (pH = 7.4): -0.3295459
• Log P: -0.324024
• 摩尔折射率: 79.0046 cm^3
• 极化性: 29.891336 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.5
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6