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

• ChemBase编号: 755932
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: n1c(N2C[C@@H](C(=O)O)[C@@H](C2)CCC)noc1C1CC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1noc(n1)C1CC1
• InChI: InChI=1S/C13H19N3O3/c1-2-3-9-6-16(7-10(9)12(17)18)13-14-11(19-15-13)8-4-5-8/h8-10H,2-7H2,1H3,(H,17,18)/t9-,10-/m1/s1
• InChIKey: ZIPVNWREHFIPIM-NXEZZACHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.371703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2217494
• LogD (pH = 7.4): -0.53014797
• Log P: 2.379522
• 摩尔折射率: 70.1891 cm^3
• 极化性: 25.904448 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.12
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5