5-[({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)methyl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 494758
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN(C1CN2CCC1CC2)Cc1cccnc1)C
• InChI: InChI=1S/C21H28N4O2/c1-23(2)21(26)20-6-5-18(27-20)14-25(13-16-4-3-9-22-12-16)19-15-24-10-7-17(19)8-11-24/h3-6,9,12,17,19H,7-8,10-11,13-15H2,1-2H3
• InChIKey: CJEQQKJOGQUENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)methyl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({1-azabicyclo[2.2.2]octan-3-yl(pyridin-3-ylmethyl)amino}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[1-azabicyclo[2.2.2]oct-3-yl(3-pyridinylmethyl)amino]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4760244
• LogD (pH = 7.4): -0.5196211
• Log P: 1.0753325
• 摩尔折射率: 106.1669 cm^3
• 极化性: 40.573418 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.59
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6