methyl 3-acetamido-5-{[4-(1H-indol-3-yl)butan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 462721
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCc1c[nH]c3c1cccc3)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NC(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H35N5O3/c1-17(2)12-13-33-26(28(35)36-5)25(32-19(4)34)23-14-21(16-30-27(23)33)31-18(3)10-11-20-15-29-24-9-7-6-8-22(20)24/h6-9,14-18,29,31H,10-13H2,1-5H3,(H,32,34)
• InChIKey: GYSSWGJUOJQSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[4-(1H-indol-3-yl)butan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[4-(1H-indol-3-yl)butan-2-yl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-{[3-(1H-indol-3-yl)-1-methylpropyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467289
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.3026953
• LogD (pH = 7.4): 5.313226
• Log P: 5.3133984
• 摩尔折射率: 144.6926 cm^3
• 极化性: 55.643 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 6.34
• LOG S: -8.53
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 9