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

• ChemBase编号: 716554
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC)CC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)CC
• InChI: InChI=1S/C28H36N4O4/c1-4-21(5-2)30-22-16-23-24(31-27(33)20-13-15-36-18-20)25(28(34)35-3)32(26(23)29-17-22)14-9-12-19-10-7-6-8-11-19/h6-8,10-11,16-17,20-21,30H,4-5,9,12-15,18H2,1-3H3,(H,31,33)
• InChIKey: LCNVLBQHLQPMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-3-amido)-5-[(pentan-3-yl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-3-amido)-5-(pentan-3-ylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethylpropyl)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: 11.247426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.1275344
• LogD (pH = 7.4): 5.1377244
• Log P: 5.1379156
• 摩尔折射率: 142.9762 cm^3
• 极化性: 54.082382 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: 5.91
• LOG S: -7.0
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9