(2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 221910
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)CC(C)C)[C@H](C(=O)Nc2noc(c2)C)CCC1
• Canonical SMILES: CC(CC(=O)N1CCC[C@H]1C(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C14H21N3O3/c1-9(2)7-13(18)17-6-4-5-11(17)14(19)15-12-8-10(3)20-16-12/h8-9,11H,4-7H2,1-3H3,(H,15,16,19)/t11-/m0/s1
• InChIKey: QEFUMVSHNOCJKN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164277820
• PubChem CID: 24315193

理论计算性质

• Acid pKa: 11.009036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5377886
• LogD (pH = 7.4): 1.5376891
• Log P: 1.5377907
• 摩尔折射率: 76.5892 cm^3
• 极化性: 28.231432 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds