(2S)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 610719
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1c(onc1CCNC(=O)[C@H]1NC(=O)CC1)C1CCCC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H20N4O3/c19-12-6-5-10(16-12)13(20)15-8-7-11-17-14(21-18-11)9-3-1-2-4-9/h9-10H,1-8H2,(H,15,20)(H,16,19)/t10-/m0/s1
• InChIKey: IDAVLTFDQZVBMC-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.462757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55156034
• LogD (pH = 7.4): 0.5512214
• Log P: 0.5515647
• 摩尔折射率: 75.2874 cm^3
• 极化性: 28.525888 Å^3
• 极化表面积: 97.12 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: 2
• Log P: -0.87
• LOG S: -1.9
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5