(3S,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 832715
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: c1(nc(on1)C)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1noc(n1)C
• InChI: InChI=1S/C11H17N3O3/c1-3-4-8-5-14(6-9(8)10(15)16)11-12-7(2)17-13-11/h8-9H,3-6H2,1-2H3,(H,15,16)/t8-,9-/m1/s1
• InChIKey: MVCOMILLLXRUAY-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.304578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37942743
• LogD (pH = 7.4): -1.3599584
• Log P: 1.5997257
• 摩尔折射率: 62.7899 cm^3
• 极化性: 22.966167 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 0.47
• LOG S: -0.95
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4