(3S,4S)-4-cyclopropyl-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 617607
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(nc(on1)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O)c1occc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H17N3O4/c19-15(20)11-7-18(6-10(11)9-3-4-9)8-13-16-14(17-22-13)12-2-1-5-21-12/h1-2,5,9-11H,3-4,6-8H2,(H,19,20)/t10-,11+/m0/s1
• InChIKey: FXAKZMTWUZPFGD-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.413798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1902543
• LogD (pH = 7.4): -1.2230834
• Log P: -1.1893357
• 摩尔折射率: 87.7917 cm^3
• 极化性: 29.832232 Å^3
• 极化表面积: 92.6 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: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.14
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 5