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

• ChemBase编号: 520058
• 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)NCC(C)(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NCC(C)(C)C
• InChI: InChI=1S/C28H36N4O4/c1-28(2,3)18-30-21-15-22-23(31-26(33)20-12-14-36-17-20)24(27(34)35-4)32(25(22)29-16-21)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,15-16,20,30H,8,11-14,17-18H2,1-4H3,(H,31,33)
• InChIKey: MNRDQOGECPUYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,2-dimethylpropyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,2-dimethylpropyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,2-dimethylpropyl)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: 11.247438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9301
• LogD (pH = 7.4): 4.9415836
• Log P: 4.9417915
• 摩尔折射率: 142.9031 cm^3
• 极化性: 54.08246 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.87
• LOG S: -7.59
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10