methyl 5-{[(3,5-difluorophenyl)methyl]amino}-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 460652
• 分子式: C23H24F2N4O4
• 平均质量: 458.4578664
• 单一同位素质量: 458.17656171
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc(cc(c1)F)F)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C23H24F2N4O4/c1-13(30)28-20-19-9-17(26-10-14-6-15(24)8-16(25)7-14)11-27-22(19)29(21(20)23(31)32-2)12-18-4-3-5-33-18/h6-9,11,18,26H,3-5,10,12H2,1-2H3,(H,28,30)
• InChIKey: YJTPAUMMHZPLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,5-difluorophenyl)methyl]amino}-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,5-difluorophenyl)methyl]amino}-3-acetamido-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3,5-difluorobenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1498904
• LogD (pH = 7.4): 3.1577685
• Log P: 3.157906
• 摩尔折射率: 120.0966 cm^3
• 极化性: 44.38864 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.56
• LOG S: -7.05
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7