(1R,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 781274
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: N1(c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)F
• InChI: InChI=1S/C19H22F2N4O/c20-19(21)26-17-5-2-14(3-6-17)10-24-11-15-1-4-16(24)13-25(12-15)18-9-22-7-8-23-18/h2-3,5-9,15-16,19H,1,4,10-13H2/t15-,16-/m1/s1
• InChIKey: BXFGPVSWYBNAQQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[4-(difluoromethoxy)benzyl]-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): 0.8561644
• LogD (pH = 7.4): 2.591124
• Log P: 3.151168
• 摩尔折射率: 95.4425 cm^3
• 极化性: 36.020706 Å^3
• 极化表面积: 41.49 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: 2.6
• LOG S: -3.04
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5