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

• ChemBase编号: 582658
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: N1(C(=O)c2nccnc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C19H21FN4O/c20-16-4-1-14(2-5-16)10-23-11-15-3-6-17(13-23)24(12-15)19(25)18-9-21-7-8-22-18/h1-2,4-5,7-9,15,17H,3,6,10-13H2/t15-,17+/m0/s1
• InChIKey: ZZGRSOBXHDECKX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(pyrazin-2-ylcarbonyl)-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): -0.46081305
• LogD (pH = 7.4): 1.1660856
• Log P: 1.5061245
• 摩尔折射率: 92.9445 cm^3
• 极化性: 35.438778 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: 1.12
• LOG S: -2.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3