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

• ChemBase编号: 577418
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(O)(C)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CC(O)(C)C)C)CCCc1ccccc1
• InChI: InChI=1S/C27H36N4O5/c1-18(15-27(2,3)34)29-20-14-21-23(30-22(32)17-35-4)24(26(33)36-5)31(25(21)28-16-20)13-9-12-19-10-7-6-8-11-19/h6-8,10-11,14,16,18,29,34H,9,12-13,15,17H2,1-5H3,(H,30,32)
• InChIKey: XCXNQBOWPVOTRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759862
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4862874
• LogD (pH = 7.4): 3.496294
• Log P: 3.4966059
• 摩尔折射率: 141.852 cm^3
• 极化性: 53.59663 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: 4.33
• LOG S: -6.96
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11