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

• ChemBase编号: 438094
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)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)C(=O)c1cnccn1
• InChI: InChI=1S/C20H23FN4O2/c1-27-19-8-14(3-5-17(19)21)10-24-11-15-2-4-16(24)13-25(12-15)20(26)18-9-22-6-7-23-18/h3,5-9,15-16H,2,4,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: VXZDUJGAHFTIQU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(4-fluoro-3-methoxybenzyl)-3-(pyrazin-2-ylcarbonyl)-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): -0.28316286
• LogD (pH = 7.4): 1.1628009
• Log P: 1.3484533
• 摩尔折射率: 99.4077 cm^3
• 极化性: 37.975887 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4