methyl 5-[(3,3-dimethylcyclohexyl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 485550
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CC(CCC1)(C)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCCC(C1)(C)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O4/c1-28(2)12-8-11-20(17-28)30-21-16-22-24(31-23(33)15-19-9-6-5-7-10-19)25(27(34)36-4)32(13-14-35-3)26(22)29-18-21/h5-7,9-10,16,18,20,30H,8,11-15,17H2,1-4H3,(H,31,33)
• InChIKey: JCTMLYGHECTBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3,3-dimethylcyclohexyl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3,3-dimethylcyclohexyl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,3-dimethylcyclohexyl)amino]-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.893377
• LogD (pH = 7.4): 4.902961
• Log P: 4.903141
• 摩尔折射率: 142.5998 cm^3
• 极化性: 54.15647 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.97
• LOG S: -7.89
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8