methyl (2S,4S)-1-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]pyrrolidine-2-carboxylate

• ChemBase编号: 548771
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)Cc1onc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C13H19N3O4/c1-8-4-10(20-15-8)6-12(17)14-9-5-11(13(18)19-3)16(2)7-9/h4,9,11H,5-7H2,1-3H3,(H,14,17)/t9-,11-/m0/s1
• InChIKey: MRUGSBRERQWJNF-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(3-methylisoxazol-5-yl)acetyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.736572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2636149
• LogD (pH = 7.4): -0.76573765
• Log P: -0.7536757
• 摩尔折射率: 71.1802 cm^3
• 极化性: 27.51697 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.11
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5