N-[(3S,4R)-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 700752
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(nc(on1)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)c1occc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H22N4O3/c1-10(2)12-7-20(8-13(12)17-11(3)21)9-15-18-16(19-23-15)14-5-4-6-22-14/h4-6,10,12-13H,7-9H2,1-3H3,(H,17,21)/t12-,13+/m0/s1
• InChIKey: GAAWLIXUCSQNFQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-4-isopropyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.99431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16442792
• LogD (pH = 7.4): 1.3340102
• Log P: 1.5512292
• 摩尔折射率: 95.872 cm^3
• 极化性: 33.049458 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.96
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5