methyl 5-{[(3,4-difluorophenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 837756
• 分子式: C26H30F2N4O4
• 平均质量: 500.5376064
• 单一同位素质量: 500.2235119
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(c(cc1)F)F)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3ccc(c(c3)F)F)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C26H30F2N4O4/c1-4-15(2)25(33)31-22-19-11-17(29-12-16-7-8-20(27)21(28)10-16)13-30-24(19)32(23(22)26(34)35-3)14-18-6-5-9-36-18/h7-8,10-11,13,15,18,29H,4-6,9,12,14H2,1-3H3,(H,31,33)
• InChIKey: GHUBSKQIYVDGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,4-difluorobenzyl)amino]-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.306818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.837979
• LogD (pH = 7.4): 4.845844
• Log P: 4.845997
• 摩尔折射率: 133.899 cm^3
• 极化性: 49.87215 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 4.86
• LOG S: -8.0
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8