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

• ChemBase编号: 424998
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC(c1ccccc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC(c1ccccc1)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C30H34N4O4/c1-21(23-12-8-5-9-13-23)19-31-24-18-25-27(33-26(35)15-14-22-10-6-4-7-11-22)28(30(36)38-3)34(16-17-37-2)29(25)32-20-24/h4-13,18,20-21,31H,14-17,19H2,1-3H3,(H,33,35)
• InChIKey: SALFUNKEJQLQBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.328581
• LogD (pH = 7.4): 5.3392973
• Log P: 5.3394804
• 摩尔折射率: 151.0021 cm^3
• 极化性: 57.03709 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.96
• LOG S: -8.5
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11