methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 485664
• 分子式: C25H27F3N4O4
• 平均质量: 504.5014896
• 单一同位素质量: 504.19844002
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CC(F)(F)F)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C25H27F3N4O4/c1-15(12-25(26,27)28)30-17-11-19-20(31-23(33)16-7-4-3-5-8-16)21(24(34)35-2)32(22(19)29-13-17)14-18-9-6-10-36-18/h3-5,7-8,11,13,15,18,30H,6,9-10,12,14H2,1-2H3,(H,31,33)
• InChIKey: WSSGBDKAFPQSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-1-(tetrahydro-2-furanylmethyl)-5-[(3,3,3-trifluoro-1-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.371103
• LogD (pH = 7.4): 4.380178
• Log P: 4.380295
• 摩尔折射率: 130.0424 cm^3
• 极化性: 47.88254 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: 4.09
• LOG S: -7.75
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8