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

• ChemBase编号: 461714
• 分子式: C28H36N4O5
• 平均质量: 508.60924
• 单一同位素质量: 508.26857027
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(CC(O)(C)C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C28H36N4O5/c1-18(16-28(2,3)35)30-20-15-21-23(31-26(33)22-11-8-14-37-22)24(27(34)36-4)32(25(21)29-17-20)13-12-19-9-6-5-7-10-19/h5-7,9-10,15,17-18,22,30,35H,8,11-14,16H2,1-4H3,(H,31,33)
• InChIKey: VPSFSEUTBBPDKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.691243
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.659546
• LogD (pH = 7.4): 3.6694493
• Log P: 3.669791
• 摩尔折射率: 144.5373 cm^3
• 极化性: 54.710026 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: 4.54
• LOG S: -7.03
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10