2-(2,3-difluorophenyl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 655330
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H20F2N4O/c20-16-3-1-2-14(19(16)21)8-18(26)25-11-13-4-5-15(25)12-24(10-13)17-9-22-6-7-23-17/h1-3,6-7,9,13,15H,4-5,8,10-12H2/t13-,15+/m0/s1
• InChIKey: PCJJHMKEPDLDCW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2,3-difluorophenyl)acetyl]-3-(2-pyrazinyl)-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): 2.0041368
• LogD (pH = 7.4): 2.0042448
• Log P: 2.004246
• 摩尔折射率: 93.7837 cm^3
• 极化性: 34.988213 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3