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

• ChemBase编号: 590180
• 分子式: C25H29F3N4O4
• 平均质量: 506.5173696
• 单一同位素质量: 506.21409009
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(F)(F)F)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CC(F)(F)F)C)CCCc1ccccc1
• InChI: InChI=1S/C25H29F3N4O4/c1-16(13-25(26,27)28)30-18-12-19-21(31-20(33)15-35-2)22(24(34)36-3)32(23(19)29-14-18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12,14,16,30H,7,10-11,13,15H2,1-3H3,(H,31,33)
• InChIKey: AABLBKAJWXILHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-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-(2-methoxyacetamido)-1-(3-phenylpropyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-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: 10.759873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5150237
• LogD (pH = 7.4): 4.5244503
• Log P: 4.5247574
• 摩尔折射率: 131.5392 cm^3
• 极化性: 48.541897 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.49
• LOG S: -7.59
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10