methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 519083
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC(O)(C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC(O)(C)C)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C27H36N4O5/c1-18(16-27(2,3)34)29-20-15-21-23(30-22(32)12-11-19-9-7-6-8-10-19)24(26(33)36-5)31(13-14-35-4)25(21)28-17-20/h6-10,15,17-18,29,34H,11-14,16H2,1-5H3,(H,30,32)
• InChIKey: OLTBTSMSHFVYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374048
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4350777
• LogD (pH = 7.4): 3.4447877
• Log P: 3.4449575
• 摩尔折射率: 141.7964 cm^3
• 极化性: 53.671406 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: 4.09
• LOG S: -7.15
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11