N-[(3S,4R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 581100
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(noc1C1CCCC1)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-3-6-14-9-21(10-15(14)18-12(2)22)11-16-19-17(23-20-16)13-7-4-5-8-13/h13-15H,3-11H2,1-2H3,(H,18,22)/t14-,15-/m1/s1
• InChIKey: AUVJDSHNIVZHNH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.095292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6946663
• LogD (pH = 7.4): 2.302992
• Log P: 2.3202775
• 摩尔折射率: 89.348 cm^3
• 极化性: 34.27473 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.31
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6