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

• ChemBase编号: 349424
• 分子式: C28H36N4O5
• 平均质量: 508.60924
• 单一同位素质量: 508.26857027
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(C(O)(C)C)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCCc1ccccc1)ncc(c2)NC(C(O)(C)C)C
• InChI: InChI=1S/C28H36N4O5/c1-18(28(2,3)35)30-20-16-21-23(31-26(33)22-13-9-15-37-22)24(27(34)36-4)32(25(21)29-17-20)14-8-12-19-10-6-5-7-11-19/h5-7,10-11,16-18,22,30,35H,8-9,12-15H2,1-4H3,(H,31,33)
• InChIKey: FWUFPAYGFXUPPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.691402
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.047271
• LogD (pH = 7.4): 4.0540986
• Log P: 4.0544
• 摩尔折射率: 144.2729 cm^3
• 极化性: 54.711033 Å^3
• 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.55
• LOG S: -7.3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10