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

• ChemBase编号: 589294
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCCCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NC1CCCCCC1
• InChI: InChI=1S/C28H33N5O3/c1-18(34)31-25-23-15-21(32-20-9-5-3-4-6-10-20)17-30-27(23)33(26(25)28(35)36-2)14-13-19-16-29-24-12-8-7-11-22(19)24/h7-8,11-12,15-17,20,29,32H,3-6,9-10,13-14H2,1-2H3,(H,31,34)
• InChIKey: QXXDFRKYUQMUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cycloheptylamino)-3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cycloheptylamino)-3-acetamido-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(cycloheptylamino)-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: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.0749216
• LogD (pH = 7.4): 5.085009
• Log P: 5.0851755
• 摩尔折射率: 142.8658 cm^3
• 极化性: 54.90982 Å^3
• 极化表面积: 101.04 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: 5
• 质子供体: 3
• Log P: 6.26
• LOG S: -8.02
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 7