methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 543946
• 分子式: C27H31F3N4O4
• 平均质量: 532.5546496
• 单一同位素质量: 532.22974015
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(F)(F)F)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C27H31F3N4O4/c1-17(14-27(28,29)30)32-20-13-21-22(33-25(35)19-10-12-38-16-19)23(26(36)37-2)34(24(21)31-15-20)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,13,15,17,19,32H,6,9-12,14,16H2,1-2H3,(H,33,35)
• InChIKey: PEUWTKRKJKEXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-5-[(3,3,3-trifluoro-1-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7745123
• LogD (pH = 7.4): 4.7840953
• Log P: 4.7842793
• 摩尔折射率: 139.0815 cm^3
• 极化性: 51.4832 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.79
• LOG S: -7.94
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10