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

• ChemBase编号: 573764
• 分子式: C29H31N5O4
• 平均质量: 513.58754
• 单一同位素质量: 513.2376045
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1cnccc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NCc1cccnc1
• InChI: InChI=1S/C29H31N5O4/c1-37-29(36)26-25(33-28(35)22-11-14-38-19-22)24-15-23(31-17-21-9-5-12-30-16-21)18-32-27(24)34(26)13-6-10-20-7-3-2-4-8-20/h2-5,7-9,12,15-16,18,22,31H,6,10-11,13-14,17,19H2,1H3,(H,33,35)
• InChIKey: HGLQYAWJJBUHNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7453582
• LogD (pH = 7.4): 3.825109
• Log P: 3.8262885
• 摩尔折射率: 147.2165 cm^3
• 极化性: 55.41058 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 3.96
• LOG S: -7.21
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10