methyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 495173
• 分子式: C29H38N4O5
• 平均质量: 522.63582
• 单一同位素质量: 522.28422034
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CC(OC)(C)C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CC(OC)(C)C)C
• InChI: InChI=1S/C29H38N4O5/c1-19(16-29(2,3)37-5)31-22-15-23-24(32-27(34)21-12-14-38-18-21)25(28(35)36-4)33(26(23)30-17-22)13-11-20-9-7-6-8-10-20/h6-10,15,17,19,21,31H,11-14,16,18H2,1-5H3,(H,32,34)
• InChIKey: JLRNFGLJKIBYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-methoxy-1,3-dimethylbutyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.2471895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9913452
• LogD (pH = 7.4): 4.00144
• Log P: 4.00163
• 摩尔折射率: 149.5445 cm^3
• 极化性: 56.621136 Å^3
• 极化表面积: 103.71 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: 2
• Log P: 4.86
• LOG S: -7.03
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 10