methyl 5-(cycloheptylamino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 608303
• 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)NC1CCCCCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCCCCC1)CCCc1ccccc1
• InChI: InChI=1S/C28H36N4O4/c1-35-19-24(33)31-25-23-17-22(30-21-14-8-3-4-9-15-21)18-29-27(23)32(26(25)28(34)36-2)16-10-13-20-11-6-5-7-12-20/h5-7,11-12,17-18,21,30H,3-4,8-10,13-16,19H2,1-2H3,(H,31,33)
• InChIKey: WGTLEKIMSBWILT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.2465873
• LogD (pH = 7.4): 5.2565494
• Log P: 5.2568607
• 摩尔折射率: 142.8337 cm^3
• 极化性: 54.08229 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.3
• LOG S: -7.75
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9