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

• ChemBase编号: 498374
• 分子式: C20H25F3N4O4
• 平均质量: 442.4321096
• 单一同位素质量: 442.18278996
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(F)(F)F)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C20H25F3N4O4/c1-11(8-20(21,22)23)25-13-7-15-16(26-12(2)28)17(19(29)30-3)27(18(15)24-9-13)10-14-5-4-6-31-14/h7,9,11,14,25H,4-6,8,10H2,1-3H3,(H,26,28)
• InChIKey: CBVFMSBYBXXYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-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-acetamido-1-(oxolan-2-ylmethyl)-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-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: 11.465222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6413977
• LogD (pH = 7.4): 2.6505113
• Log P: 2.6506655
• 摩尔折射率: 109.3719 cm^3
• 极化性: 40.27054 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -6.33
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7