methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 490395
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(C(O)(C)C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCc1ccccc1)ncc(c2)NC(C(O)(C)C)C
• InChI: InChI=1S/C27H34N4O5/c1-17(27(2,3)34)29-19-15-20-22(30-25(32)21-11-8-14-36-21)23(26(33)35-4)31(24(20)28-16-19)13-12-18-9-6-5-7-10-18/h5-7,9-10,15-17,21,29,34H,8,11-14H2,1-4H3,(H,30,32)
• InChIKey: WWHUWBXEYBOGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691204
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.6027496
• LogD (pH = 7.4): 3.6095302
• Log P: 3.6098313
• 摩尔折射率: 139.6719 cm^3
• 极化性: 52.871365 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 4.18
• LOG S: -6.84
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9