(1S,5R)-6-(2-chloro-4-fluorobenzoyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 865414
• 分子式: C18H18ClFN4O
• 平均质量: 360.8131232
• 单一同位素质量: 360.11531712
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H18ClFN4O/c19-16-7-13(20)2-4-15(16)18(25)24-10-12-1-3-14(24)11-23(9-12)17-8-21-5-6-22-17/h2,4-8,12,14H,1,3,9-11H2/t12-,14+/m0/s1
• InChIKey: HBBXTXKXAJMBBS-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-chloro-4-fluorobenzoyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-chloro-4-fluorobenzoyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-chloro-4-fluorobenzoyl)-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): 2.4853141
• LogD (pH = 7.4): 2.4854221
• Log P: 2.4854236
• 摩尔折射率: 94.3207 cm^3
• 极化性: 35.159508 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2