4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 422827
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCN(CC1)C1CN2CCC1CC2)C)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-12-16(13(2)20-17(12)19(25)26)18(24)23-9-7-22(8-10-23)15-11-21-5-3-14(15)4-6-21/h14-15,20H,3-11H2,1-2H3,(H,25,26)
• InChIKey: CVKCASQUGCWMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-{[4-(1-azabicyclo[2.2.2]oct-3-yl)piperazin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.364748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3008182
• LogD (pH = 7.4): -1.8795267
• Log P: -1.8850696
• 摩尔折射率: 101.0336 cm^3
• 极化性: 37.886257 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.39
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 3