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

• ChemBase编号: 501843
• 分子式: C29H35N5O4
• 平均质量: 517.6193
• 单一同位素质量: 517.26890463
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCC(C)(C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NCC(C)(C)C
• InChI: InChI=1S/C29H35N5O4/c1-29(2,3)17-32-20-13-22-24(33-27(35)19-10-12-38-16-19)25(28(36)37-4)34(26(22)31-15-20)11-9-18-14-30-23-8-6-5-7-21(18)23/h5-8,13-15,19,30,32H,9-12,16-17H2,1-4H3,(H,33,35)
• InChIKey: CKKZTTINRLNRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,2-dimethylpropyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,2-dimethylpropyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,2-dimethylpropyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.2472
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.5843706
• LogD (pH = 7.4): 4.595778
• Log P: 4.595985
• 摩尔折射率: 149.3886 cm^3
• 极化性: 57.438297 Å^3
• 极化表面积: 110.27 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: 3
• Log P: 5.48
• LOG S: -7.61
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 9