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

• ChemBase编号: 668754
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(Cc2c(cc(cc2)OC)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H26FN3O/c1-26-20-5-3-18(21(22)10-20)14-25-13-17-2-4-19(25)15-24(12-17)11-16-6-8-23-9-7-16/h3,5-10,17,19H,2,4,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: VWTWSTYYRROCBS-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19551295
• LogD (pH = 7.4): 1.8369006
• Log P: 2.8236797
• 摩尔折射率: 101.6075 cm^3
• 极化性: 39.352253 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.27
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5