N-[(3S,4R)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 405972
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C20H21FN4O3/c1-11-6-7-25-17(8-11)23-18(19(25)21)20(27)24-9-14(15(10-24)22-13(3)26)16-5-4-12(2)28-16/h4-8,14-15H,9-10H2,1-3H3,(H,22,26)/t14-,15-/m1/s1
• InChIKey: QCILUXRWWUCUFC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.318276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.936374
• LogD (pH = 7.4): 0.9364505
• Log P: 0.9364515
• 摩尔折射率: 101.4537 cm^3
• 极化性: 37.410553 Å^3
• 极化表面积: 79.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.87
• 极化表面积: 79.85 Å^2
• 可自由旋转的化学键: 3