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

• ChemBase编号: 613404
• 分子式: C26H32N4O6
• 平均质量: 496.55548
• 单一同位素质量: 496.23218476
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(O)CO)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: OCC(CNc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)O
• InChI: InChI=1S/C26H32N4O6/c1-35-26(34)23-22(29-25(33)18-9-11-36-16-18)21-12-19(27-14-20(32)15-31)13-28-24(21)30(23)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,18,20,27,31-32H,5,8-11,14-16H2,1H3,(H,29,33)
• InChIKey: OAYBJGAMJAZNEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.246654
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.9906682
• LogD (pH = 7.4): 1.9988853
• Log P: 1.9990507
• 摩尔折射率: 137.0156 cm^3
• 极化性: 51.676533 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 4
• Log P: 2.95
• LOG S: -5.5
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 11