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

• ChemBase编号: 428125
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCc1ccccc1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1ccccc1)ncc(c2)NCc1ccccc1
• InChI: InChI=1S/C29H30N4O4/c1-36-29(35)26-25(32-28(34)22-13-15-37-19-22)24-16-23(30-17-21-10-6-3-7-11-21)18-31-27(24)33(26)14-12-20-8-4-2-5-9-20/h2-11,16,18,22,30H,12-15,17,19H2,1H3,(H,32,34)
• InChIKey: YLKQGSLSQUZLKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.590977
• LogD (pH = 7.4): 4.5992265
• Log P: 4.599392
• 摩尔折射率: 144.7724 cm^3
• 极化性: 54.464447 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: 5.08
• LOG S: -7.43
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9