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

• ChemBase编号: 665364
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(F)ccc1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3cccc(c3)F)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C26H31FN4O4/c1-4-16(2)25(32)30-22-21-12-19(28-13-17-7-5-8-18(27)11-17)14-29-24(21)31(23(22)26(33)34-3)15-20-9-6-10-35-20/h5,7-8,11-12,14,16,20,28H,4,6,9-10,13,15H2,1-3H3,(H,30,32)
• InChIKey: OXYAFYWCUQPBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3-fluorophenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3-fluorophenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-fluorobenzyl)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): 4.6952763
• LogD (pH = 7.4): 4.7031417
• Log P: 4.7032948
• 摩尔折射率: 133.6826 cm^3
• 极化性: 50.157063 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.79
• LOG S: -7.67
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8