3-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(4-fluorophenyl)imidazo[1,2-a]pyridine

• ChemBase编号: 526624
• 分子式: C21H23FN4
• 平均质量: 350.4325232
• 单一同位素质量: 350.19067498
• SMILES: c1(n2c(nc1c1ccc(cc1)F)cccc2)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1CN1C[C@@H]3[C@H](C1)CCN3C)cccc2
• InChI: InChI=1S/C21H23FN4/c1-24-11-9-16-12-25(13-18(16)24)14-19-21(15-5-7-17(22)8-6-15)23-20-4-2-3-10-26(19)20/h2-8,10,16,18H,9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: NRULYTSWPNKSKK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
• IUPAC传统名: 3-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
• 别名: 2-(4-fluorophenyl)-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0484098
• LogD (pH = 7.4): 0.46466398
• Log P: 2.769362
• 摩尔折射率: 102.6077 cm^3
• 极化性: 40.226826 Å^3
• 极化表面积: 23.78 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.69
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 3