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

• ChemBase编号: 715416
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCC(C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCc1ccccc1)ncc(c2)NCC(C)C
• InChI: InChI=1S/C26H32N4O4/c1-17(2)15-27-19-14-20-22(29-25(31)21-10-7-13-34-21)23(26(32)33-3)30(24(20)28-16-19)12-11-18-8-5-4-6-9-18/h4-6,8-9,14,16-17,21,27H,7,10-13,15H2,1-3H3,(H,29,31)
• InChIKey: NOVJYCHXGQJLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2-methylpropyl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2-methylpropyl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(isobutylamino)-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: 10.691263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4185076
• LogD (pH = 7.4): 4.4301453
• Log P: 4.4305096
• 摩尔折射率: 133.648 cm^3
• 极化性: 50.400444 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.38
• LOG S: -6.95
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8