methyl 1-ethyl-5-{[(3-fluorophenyl)methyl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 532047
• 分子式: C23H25FN4O4
• 平均质量: 440.4674032
• 单一同位素质量: 440.18598352
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1cc(F)ccc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O4/c1-3-28-20(23(30)31-2)19(27-22(29)15-7-8-32-13-15)18-10-17(12-26-21(18)28)25-11-14-5-4-6-16(24)9-14/h4-6,9-10,12,15,25H,3,7-8,11,13H2,1-2H3,(H,27,29)
• InChIKey: JBYNNNGDDXELSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-5-{[(3-fluorophenyl)methyl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-ethyl-5-{[(3-fluorophenyl)methyl]amino}-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-ethyl-5-[(3-fluorobenzyl)amino]-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0772574
• LogD (pH = 7.4): 3.0856006
• Log P: 3.0857677
• 摩尔折射率: 120.3698 cm^3
• 极化性: 44.654053 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: 3.65
• LOG S: -6.25
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6