(1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 763536
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H23FN4O/c1-25-18-8-14(3-5-17(18)20)10-23-11-15-2-4-16(23)13-24(12-15)19-9-21-6-7-22-19/h3,5-9,15-16H,2,4,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: MGQAMTXTDJOGPU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(4-fluoro-3-methoxybenzyl)-3-(2-pyrazinyl)-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): 0.21559463
• LogD (pH = 7.4): 1.9118122
• Log P: 2.367112
• 摩尔折射率: 95.65 cm^3
• 极化性: 36.246372 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.75
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4