methyl 5-[(adamantan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 371305
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(c2c(n1C)ncc(NC1C3CC4CC1CC(C3)C4)c2)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H34N4O3/c1-33-27(29(35)36-2)26(32-24(34)9-8-17-6-4-3-5-7-17)23-15-22(16-30-28(23)33)31-25-20-11-18-10-19(13-20)14-21(25)12-18/h3-7,15-16,18-21,25,31H,8-14H2,1-2H3,(H,32,34)
• InChIKey: PFNQPXZJZHCMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(adamantan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(adamantan-2-ylamino)-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(2-adamantylamino)-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.379021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.173915
• LogD (pH = 7.4): 5.183977
• Log P: 5.184151
• 摩尔折射率: 141.5696 cm^3
• 极化性: 53.84928 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 6.34
• LOG S: -8.49
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7