methyl 5-{[(4-acetamidophenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 647250
• 分子式: C32H35N5O5
• 平均质量: 569.6508
• 单一同位素质量: 569.26381925
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccc(NC(=O)C)cc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C32H35N5O5/c1-21(38)35-25-12-10-23(11-13-25)18-33-26-17-27-28(36-31(39)24-14-16-42-20-24)29(32(40)41-2)37(30(27)34-19-26)15-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-13,17,19,24,33H,6,9,14-16,18,20H2,1-2H3,(H,35,38)(H,36,39)
• InChIKey: LROHBSIYQZZKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-acetamidophenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-acetamidophenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(acetylamino)benzyl]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: 11.247083
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.2732005
• LogD (pH = 7.4): 4.2815046
• Log P: 4.281671
• 摩尔折射率: 164.2364 cm^3
• 极化性: 61.191917 Å^3
• 极化表面积: 123.58 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.48
• LOG S: -8.38
• 极化表面积: 123.58 Å^2
• 可自由旋转的化学键: 11