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

• ChemBase编号: 619122
• 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)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCCc1ccccc1)ncc(c2)NC1CCC1
• InChI: InChI=1S/C27H32N4O4/c1-34-27(33)24-23(30-26(32)22-13-7-15-35-22)21-16-20(29-19-11-5-12-19)17-28-25(21)31(24)14-6-10-18-8-3-2-4-9-18/h2-4,8-9,16-17,19,22,29H,5-7,10-15H2,1H3,(H,30,32)
• InChIKey: FXHPRFNDXWWVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclobutylamino)-3-(oxolane-2-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclobutylamino)-3-(oxolane-2-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclobutylamino)-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: 10.69145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5306406
• LogD (pH = 7.4): 4.5405664
• Log P: 4.5409083
• 摩尔折射率: 136.317 cm^3
• 极化性: 51.51551 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: 5.21
• LOG S: -7.35
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9