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

• ChemBase编号: 505068
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(NC1C3CC4CC1CC(C3)C4)c2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C30H34N4O3/c1-37-30(36)27-26(33-29(35)20-7-8-20)24-14-23(15-31-28(24)34(27)16-17-5-3-2-4-6-17)32-25-21-10-18-9-19(12-21)13-22(25)11-18/h2-6,14-15,18-22,25,32H,7-13,16H2,1H3,(H,33,35)
• InChIKey: ZSJGFCYSVFUIBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.4009204
• LogD (pH = 7.4): 5.4093504
• Log P: 5.409512
• 摩尔折射率: 144.2585 cm^3
• 极化性: 54.962105 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: 6.36
• LOG S: -9.49
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7