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

• ChemBase编号: 448003
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CC(CCC1)(C)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC1CCCC(C1)(C)C
• InChI: InChI=1S/C24H34N4O4/c1-15(29)26-20-19-11-17(27-16-7-5-9-24(2,3)12-16)13-25-22(19)28(21(20)23(30)31-4)14-18-8-6-10-32-18/h11,13,16,18,27H,5-10,12,14H2,1-4H3,(H,26,29)
• InChIKey: LBMIUBNJPDBRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3,3-dimethylcyclohexyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(3,3-dimethylcyclohexyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3,3-dimethylcyclohexyl)amino]-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): 3.5246491
• LogD (pH = 7.4): 3.5342064
• Log P: 3.534366
• 摩尔折射率: 125.0891 cm^3
• 极化性: 47.531116 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: 4.9
• LOG S: -6.89
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6