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

• ChemBase编号: 669977
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N4O/c20-16-4-2-13(7-17(16)21)9-24-10-14-1-3-15(24)12-25(11-14)19(26)18-8-22-5-6-23-18/h2,4-8,14-15H,1,3,9-12H2/t14-,15-/m1/s1
• InChIKey: JYBLFRHMZLNUCX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3,4-difluorophenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3,4-difluorophenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3,4-difluorobenzyl)-3-(2-pyrazinylcarbonyl)-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): 0.33219415
• LogD (pH = 7.4): 1.5519369
• Log P: 1.6488265
• 摩尔折射率: 93.1609 cm^3
• 极化性: 35.156326 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3