methyl 5-{[1-(methylsulfanyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 728416
• 分子式: C27H34N4O4S
• 平均质量: 510.64826
• 单一同位素质量: 510.23007659
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CSC)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CSCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C27H34N4O4S/c1-18(17-36-3)29-21-14-22-23(30-26(32)20-11-13-35-16-20)24(27(33)34-2)31(25(22)28-15-21)12-7-10-19-8-5-4-6-9-19/h4-6,8-9,14-15,18,20,29H,7,10-13,16-17H2,1-3H3,(H,30,32)
• InChIKey: SOQHEEJMWFYBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(methylsulfanyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[1-(methylsulfanyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[1-methyl-2-(methylthio)ethyl]amino}-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: 11.247424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5189886
• LogD (pH = 7.4): 4.5282526
• Log P: 4.528432
• 摩尔折射率: 146.3055 cm^3
• 极化性: 55.304417 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.94
• LOG S: -7.64
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10