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

• ChemBase编号: 668157
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CCO)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CCO)C)CCCc1ccccc1
• InChI: InChI=1S/C25H32N4O5/c1-17(11-13-30)27-19-14-20-22(28-21(31)16-33-2)23(25(32)34-3)29(24(20)26-15-19)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,27,30H,7,10-13,16H2,1-3H3,(H,28,31)
• InChIKey: FXMDYZYQZRZHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1-methylpropyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759871
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.7890625
• LogD (pH = 7.4): 2.7991414
• Log P: 2.7994542
• 摩尔折射率: 132.795 cm^3
• 极化性: 49.91957 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.62
• LOG S: -6.04
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11