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

• ChemBase编号: 615555
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NC1CCC1
• InChI: InChI=1S/C27H32N4O4/c1-34-27(33)24-23(30-26(32)19-12-14-35-17-19)22-15-21(29-20-10-5-11-20)16-28-25(22)31(24)13-6-9-18-7-3-2-4-8-18/h2-4,7-8,15-16,19-20,29H,5-6,9-14,17H2,1H3,(H,30,32)
• InChIKey: XWYQXKFZUJHQNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.219312
• LogD (pH = 7.4): 4.2294307
• Log P: 4.229621
• 摩尔折射率: 136.573 cm^3
• 极化性: 51.515614 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: 4.92
• LOG S: -7.15
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9