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

• ChemBase编号: 335069
• 分子式: C23H25FN4O4
• 平均质量: 440.4674032
• 单一同位素质量: 440.18598352
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc(F)ccc1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NCc1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O4/c1-14(29)27-20-19-10-17(25-11-15-5-3-6-16(24)9-15)12-26-22(19)28(21(20)23(30)31-2)13-18-7-4-8-32-18/h3,5-6,9-10,12,18,25H,4,7-8,11,13H2,1-2H3,(H,27,29)
• InChIKey: MQSGRRFHPXFTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[(3-fluorophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[(3-fluorophenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-fluorobenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0071776
• LogD (pH = 7.4): 3.0150664
• Log P: 3.0152042
• 摩尔折射率: 119.8802 cm^3
• 极化性: 44.65393 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.42
• LOG S: -6.69
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7