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

• ChemBase编号: 725848
• 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(COC)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(COC)C)CCCc1ccccc1
• InChI: InChI=1S/C25H32N4O5/c1-17(15-32-2)27-19-13-20-22(28-21(30)16-33-3)23(25(31)34-4)29(24(20)26-14-19)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,13-14,17,27H,8,11-12,15-16H2,1-4H3,(H,28,30)
• InChIKey: SWPVUXJVINLJMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3749664
• LogD (pH = 7.4): 3.3823435
• Log P: 3.382621
• 摩尔折射率: 132.6808 cm^3
• 极化性: 49.99104 Å^3
• 极化表面积: 103.71 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: 2
• Log P: 3.88
• LOG S: -6.27
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 10