methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 653243
• 分子式: C29H27F2N5O4
• 平均质量: 547.5525864
• 单一同位素质量: 547.20311081
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1cc(c(cc1)F)F)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3ccc(c(c3)F)F)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H27F2N5O4/c1-39-16-25(37)35-26-21-12-19(32-13-17-7-8-22(30)23(31)11-17)15-34-28(21)36(27(26)29(38)40-2)10-9-18-14-33-24-6-4-3-5-20(18)24/h3-8,11-12,14-15,32-33H,9-10,13,16H2,1-2H3,(H,35,37)
• InChIKey: LKSPVHYYAKQMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,4-difluorobenzyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-[(methoxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.7596655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.6687174
• LogD (pH = 7.4): 4.676805
• Log P: 4.677092
• 摩尔折射率: 148.7494 cm^3
• 极化性: 56.044758 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.99
• LOG S: -8.3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 9