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

• ChemBase编号: 669583
• 分子式: C28H32N6O4
• 平均质量: 516.59148
• 单一同位素质量: 516.24850353
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCN(C(=O)C)CC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2c[nH]c3c2cccc3)c2c(c1NC(=O)C)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H32N6O4/c1-17(35)31-25-23-14-21(32-20-9-11-33(12-10-20)18(2)36)16-30-27(23)34(26(25)28(37)38-3)13-8-19-15-29-24-7-5-4-6-22(19)24/h4-7,14-16,20,29,32H,8-13H2,1-3H3,(H,31,35)
• InChIKey: FCAKQDOAAAAPRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0851126
• LogD (pH = 7.4): 2.0948749
• Log P: 2.095037
• 摩尔折射率: 146.9729 cm^3
• 极化性: 56.113644 Å^3
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.33
• LOG S: -6.41
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 7