methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 540683
• 分子式: C28H35N5O5
• 平均质量: 521.608
• 单一同位素质量: 521.26381925
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC(C(O)(C)C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(C(O)(C)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H35N5O5/c1-17(28(2,3)36)31-19-14-21-24(32-23(34)11-13-37-4)25(27(35)38-5)33(26(21)30-16-19)12-10-18-15-29-22-9-7-6-8-20(18)22/h6-9,14-17,29,31,36H,10-13H2,1-5H3,(H,32,34)
• InChIKey: STHRSTLJKPSCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329237
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.3207393
• LogD (pH = 7.4): 3.3277133
• Log P: 3.3278522
• 摩尔折射率: 148.1715 cm^3
• 极化性: 56.945263 Å^3
• 极化表面积: 130.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 3.9
• LOG S: -7.15
• 极化表面积: 130.5 Å^2
• 可自由旋转的化学键: 10