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

• ChemBase编号: 356755
• 分子式: C27H29FN4O4
• 平均质量: 492.5419632
• 单一同位素质量: 492.21728365
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(Cc1ccc(F)cc1)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H29FN4O4/c1-16(2)14-32-24(27(34)35-4)23(31-26(33)19-9-10-36-15-19)22-12-21(13-29-25(22)32)30-17(3)11-18-5-7-20(28)8-6-18/h5-10,12-13,15-17,30H,11,14H2,1-4H3,(H,31,33)
• InChIKey: VVDCDZVDQICSDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.5305543
• LogD (pH = 7.4): 5.5404387
• Log P: 5.5405746
• 摩尔折射率: 137.7274 cm^3
• 极化性: 51.031807 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.25
• LOG S: -7.44
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8