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

• ChemBase编号: 649391
• 分子式: C31H35N5O4
• 平均质量: 541.6407
• 单一同位素质量: 541.26890463
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(Cc1cnccc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NC(Cc1cccnc1)C
• InChI: InChI=1S/C31H35N5O4/c1-21(16-23-10-6-13-32-18-23)34-25-17-26-27(35-30(37)24-12-15-40-20-24)28(31(38)39-2)36(29(26)33-19-25)14-7-11-22-8-4-3-5-9-22/h3-6,8-10,13,17-19,21,24,34H,7,11-12,14-16,20H2,1-2H3,(H,35,37)
• InChIKey: ALBXZHHSXOWVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.26831
• LogD (pH = 7.4): 4.52661
• Log P: 4.5315247
• 摩尔折射率: 156.3903 cm^3
• 极化性: 59.018044 Å^3
• 极化表面积: 107.37 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: 4.92
• LOG S: -7.64
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 11