methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 601901
• 分子式: C31H34N4O6
• 平均质量: 558.62486
• 单一同位素质量: 558.24783483
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCc1cc(c(cc1)OC)OC)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H34N4O6/c1-38-25-10-9-21(15-26(25)39-2)17-32-23-16-24-27(34-30(36)22-12-14-41-19-22)28(31(37)40-3)35(29(24)33-18-23)13-11-20-7-5-4-6-8-20/h4-10,15-16,18,22,32H,11-14,17,19H2,1-3H3,(H,34,36)
• InChIKey: ZJOHUDIOXIMZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,4-dimethoxybenzyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247185
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.2756453
• LogD (pH = 7.4): 4.283884
• Log P: 4.2840495
• 摩尔折射率: 157.6988 cm^3
• 极化性: 59.511963 Å^3
• 极化表面积: 112.94 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: 8
• 质子供体: 2
• Log P: 4.74
• LOG S: -7.22
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 9