(1S,5R)-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 735579
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2cccnc2)c(cc1OC)F
• InChI: InChI=1S/C22H28FN3O2/c1-27-21-8-18(20(23)9-22(21)28-2)14-26-13-17-5-6-19(26)15-25(12-17)11-16-4-3-7-24-10-16/h3-4,7-10,17,19H,5-6,11-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: JWHXCZFJHITGEE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-fluoro-4,5-dimethoxybenzyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24708317
• LogD (pH = 7.4): 1.7351637
• Log P: 2.6660085
• 摩尔折射率: 108.0707 cm^3
• 极化性: 41.87444 Å^3
• 极化表面积: 37.83 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: 1.99
• LOG S: -1.4
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6