N-[(3S,4R)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 337037
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C20H25N5O3/c1-12-5-7-17(24(12)4)20-23-22-19(28-20)11-25-9-15(16(10-25)21-14(3)26)18-8-6-13(2)27-18/h5-8,15-16H,9-11H2,1-4H3,(H,21,26)/t15-,16-/m1/s1
• InChIKey: GDDBLQYPTNWLKW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.848284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2461218
• LogD (pH = 7.4): 0.18682916
• Log P: 0.36531347
• 摩尔折射率: 116.443 cm^3
• 极化性: 40.089787 Å^3
• 极化表面积: 89.33 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: 0.57
• LOG S: -2.48
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5