methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 547482
• 分子式: C23H24F2N4O4
• 平均质量: 458.4578664
• 单一同位素质量: 458.17656171
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1cc(c(cc1)F)F)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N4O4/c1-3-29-20(23(31)32-2)19(28-22(30)14-6-7-33-12-14)16-9-15(11-27-21(16)29)26-10-13-4-5-17(24)18(25)8-13/h4-5,8-9,11,14,26H,3,6-7,10,12H2,1-2H3,(H,28,30)
• InChIKey: FDBWQSAMNRCRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,4-difluorobenzyl)amino]-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2199597
• LogD (pH = 7.4): 3.2283027
• Log P: 3.2284696
• 摩尔折射率: 120.5862 cm^3
• 极化性: 44.3867 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: 3.73
• LOG S: -6.58
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6