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

• ChemBase编号: 577555
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CCC(=C)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCCc1ccccc1)NC(CCC(=C)C)C
• InChI: InChI=1S/C28H36N4O4/c1-19(2)13-14-20(3)30-22-16-23-25(31-24(33)18-35-4)26(28(34)36-5)32(27(23)29-17-22)15-9-12-21-10-7-6-8-11-21/h6-8,10-11,16-17,20,30H,1,9,12-15,18H2,2-5H3,(H,31,33)
• InChIKey: VEBCVDADNIGFMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.126784
• LogD (pH = 7.4): 5.137121
• Log P: 5.1374373
• 摩尔折射率: 144.438 cm^3
• 极化性: 54.568584 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.05
• LOG S: -7.9
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12