methyl 5-{[1-(4-fluorophenyl)propan-2-yl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 465823
• 分子式: C30H33FN4O4
• 平均质量: 532.6058232
• 单一同位素质量: 532.24858378
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(Cc1ccc(F)cc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(Cc1ccc(cc1)F)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C30H33FN4O4/c1-20(17-22-9-12-23(31)13-10-22)33-24-18-25-27(34-26(36)14-11-21-7-5-4-6-8-21)28(30(37)39-3)35(15-16-38-2)29(25)32-19-24/h4-10,12-13,18-20,33H,11,14-17H2,1-3H3,(H,34,36)
• InChIKey: AVDMOHVVFDYQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(4-fluorophenyl)propan-2-yl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[1-(4-fluorophenyl)propan-2-yl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[2-(4-fluorophenyl)-1-methylethyl]amino}-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.524105
• LogD (pH = 7.4): 5.533617
• Log P: 5.5337844
• 摩尔折射率: 151.1657 cm^3
• 极化性: 56.69676 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: 6.01
• LOG S: -8.59
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11