methyl 3-acetamido-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 372060
• 分子式: C22H32N4O5
• 平均质量: 432.51328
• 单一同位素质量: 432.23727014
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(O)(C)C)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C22H32N4O5/c1-13(10-22(3,4)29)24-15-9-17-18(25-14(2)27)19(21(28)30-5)26(20(17)23-11-15)12-16-7-6-8-31-16/h9,11,13,16,24,29H,6-8,10,12H2,1-5H3,(H,25,27)
• InChIKey: NOLFIUAUDLGUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465166
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6217879
• LogD (pH = 7.4): 1.6314527
• Log P: 1.6316136
• 摩尔折射率: 119.6847 cm^3
• 极化性: 45.221786 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.45
• LOG S: -5.74
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 8