methyl 5-[(1-acetylpiperidin-4-yl)amino]-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 550500
• 分子式: C23H31N5O5
• 平均质量: 457.52274
• 单一同位素质量: 457.23251912
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H31N5O5/c1-4-28-20(23(31)32-3)19(26-22(30)15-7-10-33-13-15)18-11-17(12-24-21(18)28)25-16-5-8-27(9-6-16)14(2)29/h11-12,15-16,25H,4-10,13H2,1-3H3,(H,26,30)
• InChIKey: OMSOZMLSWVYVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.24764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46225587
• LogD (pH = 7.4): 0.4721064
• Log P: 0.47229308
• 摩尔折射率: 125.2631 cm^3
• 极化性: 46.946632 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.72
• LOG S: -4.33
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 5