methyl 5-(cycloheptylamino)-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 465309
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCCCC1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC1CCCCCC1
• InChI: InChI=1S/C23H32N4O4/c1-15(28)25-20-19-12-17(26-16-8-5-3-4-6-9-16)13-24-22(19)27(21(20)23(29)30-2)14-18-10-7-11-31-18/h12-13,16,18,26H,3-11,14H2,1-2H3,(H,25,28)
• InChIKey: FEXFMQWUKZOEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cycloheptylamino)-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cycloheptylamino)-3-acetamido-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(cycloheptylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3820856
• LogD (pH = 7.4): 3.391708
• Log P: 3.3918684
• 摩尔折射率: 120.6664 cm^3
• 极化性: 45.693428 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.42
• LOG S: -6.48
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6