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

• ChemBase编号: 599868
• 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)C1OCCC1)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H32N4O5/c1-17(16-31)28-19-14-20-22(29-25(32)21-11-7-13-35-21)23(26(33)34-2)30(24(20)27-15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14-15,17,21,28,31H,6-7,10-13,16H2,1-2H3,(H,29,32)
• InChIKey: KFOUMZDNYWOFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(oxolane-2-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-2-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-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691428
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.3495712
• LogD (pH = 7.4): 3.3569398
• Log P: 3.3572483
• 摩尔折射率: 135.2159 cm^3
• 极化性: 51.03438 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.85
• LOG S: -6.25
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10