methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 387154
• 分子式: C28H34N4O4S
• 平均质量: 522.65896
• 单一同位素质量: 522.23007659
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCSCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NC1CCSCC1
• InChI: InChI=1S/C28H34N4O4S/c1-35-28(34)25-24(31-27(33)20-9-13-36-18-20)23-16-22(30-21-10-14-37-15-11-21)17-29-26(23)32(25)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,16-17,20-21,30H,5,8-15,18H2,1H3,(H,31,33)
• InChIKey: YUGNUGFHIXILER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-5-(tetrahydro-2H-thiopyran-4-ylamino)-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): 4.1620507
• LogD (pH = 7.4): 4.1719604
• Log P: 4.1721478
• 摩尔折射率: 149.2139 cm^3
• 极化性: 56.419075 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.81
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9