methyl 5-({[4-(methoxycarbonyl)phenyl]methyl}amino)-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 624312
• 分子式: C29H30N4O6
• 平均质量: 530.5717
• 单一同位素质量: 530.2165347
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(C(=O)OC)cc1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)C(=O)OC)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O6/c1-37-14-13-33-26(29(36)39-3)25(32-24(34)15-19-7-5-4-6-8-19)23-16-22(18-31-27(23)33)30-17-20-9-11-21(12-10-20)28(35)38-2/h4-12,16,18,30H,13-15,17H2,1-3H3,(H,32,34)
• InChIKey: AIGUHHGGLRUFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[4-(methoxycarbonyl)phenyl]methyl}amino)-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[4-(methoxycarbonyl)phenyl]methyl}amino)-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(methoxycarbonyl)benzyl]amino}-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.236678
• LogD (pH = 7.4): 4.244596
• Log P: 4.2447543
• 摩尔折射率: 149.1998 cm^3
• 极化性: 56.018192 Å^3
• 极化表面积: 120.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.32
• LOG S: -7.9
• 极化表面积: 120.78 Å^2
• 可自由旋转的化学键: 10