methyl 3-acetamido-5-{[(2-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 435859
• 分子式: C27H27FN4O4
• 平均质量: 490.5260832
• 单一同位素质量: 490.20163358
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1c(F)cccc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCc1ccccc1F
• InChI: InChI=1S/C27H27FN4O4/c1-17(33)31-24-22-14-20(29-15-19-6-4-5-7-23(19)28)16-30-26(22)32(25(24)27(34)36-3)13-12-18-8-10-21(35-2)11-9-18/h4-11,14,16,29H,12-13,15H2,1-3H3,(H,31,33)
• InChIKey: MEHLYMFLSRRMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[(2-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[(2-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(2-fluorobenzyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4439697
• LogD (pH = 7.4): 4.4519396
• Log P: 4.4520783
• 摩尔折射率: 137.4563 cm^3
• 极化性: 51.163395 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: 5.19
• LOG S: -7.52
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8