N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 633298
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12n(c(CC(=O)N3C[C@@H](c4oc(cc4)C)[C@@H](C3)NC(=O)C)cn1)cccc2C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H24N4O3/c1-13-5-4-8-25-16(10-22-21(13)25)9-20(27)24-11-17(18(12-24)23-15(3)26)19-7-6-14(2)28-19/h4-8,10,17-18H,9,11-12H2,1-3H3,(H,23,26)/t17-,18-/m1/s1
• InChIKey: VUPBQEYXOIJMPL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.018532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37497163
• LogD (pH = 7.4): 0.36800516
• Log P: 0.4193016
• 摩尔折射率: 105.5837 cm^3
• 极化性: 39.714394 Å^3
• 极化表面积: 79.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.46
• 极化表面积: 79.85 Å^2
• 可自由旋转的化学键: 4