methyl 5-(cycloheptylamino)-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 377276
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC1CCCCCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC1CCCCCC1
• InChI: InChI=1S/C23H32N4O4/c1-3-27-20(23(29)30-2)19(26-22(28)15-10-11-31-14-15)18-12-17(13-24-21(18)27)25-16-8-6-4-5-7-9-16/h12-13,15-16,25H,3-11,14H2,1-2H3,(H,26,28)
• InChIKey: DUZLQUZVYZMDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cycloheptylamino)-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cycloheptylamino)-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cycloheptylamino)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4520612
• LogD (pH = 7.4): 3.4622407
• Log P: 3.462432
• 摩尔折射率: 121.156 cm^3
• 极化性: 45.69355 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: 4.65
• LOG S: -6.04
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5