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

• ChemBase编号: 837741
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCCC)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H32N4O4/c1-3-13-27-19-16-20-22(29-25(31)21-12-8-15-34-21)23(26(32)33-2)30(24(20)28-17-19)14-7-11-18-9-5-4-6-10-18/h4-6,9-10,16-17,21,27H,3,7-8,11-15H2,1-2H3,(H,29,31)
• InChIKey: ILPZHIXPOAMXFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6914625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.49757
• LogD (pH = 7.4): 4.509734
• Log P: 4.5101056
• 摩尔折射率: 133.7774 cm^3
• 极化性: 50.40153 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.36
• LOG S: -7.07
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8