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

• ChemBase编号: 323551
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CO)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H32N4O5/c1-17(15-31)28-20-13-21-22(29-25(32)19-10-12-35-16-19)23(26(33)34-2)30(24(21)27-14-20)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-14,17,19,28,31H,6,9-12,15-16H2,1-2H3,(H,29,32)
• InChIKey: YYRFOKUMGJYQDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 11.247361
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0382533
• LogD (pH = 7.4): 3.045804
• Log P: 3.0459607
• 摩尔折射率: 135.4719 cm^3
• 极化性: 51.034485 Å^3

Provided by Chembridge

• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 3
• Log P: 3.55
• LOG S: -6.06