N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 439119
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1n(cc(c1)C)CCCN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: Cc1cnn(c1)CCCN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C20H29N5/c1-17-12-22-25(14-17)9-3-8-24(15-18-4-2-7-21-13-18)20-16-23-10-5-19(20)6-11-23/h2,4,7,12-14,19-20H,3,5-6,8-11,15-16H2,1H3
• InChIKey: OXZHUNWWVULOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[3-(4-methylpyrazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-N-(3-pyridinylmethyl)quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8821411
• LogD (pH = 7.4): -0.310251
• Log P: 1.8755813
• 摩尔折射率: 113.3131 cm^3
• 极化性: 39.37612 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.07
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7