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

• ChemBase编号: 705827
• 分子式: C19H20ClFN4O
• 平均质量: 374.8397032
• 单一同位素质量: 374.13096718
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c(F)cccc3Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H20ClFN4O/c20-16-2-1-3-17(21)15(16)12-24-9-13-4-5-14(24)11-25(10-13)19(26)18-8-22-6-7-23-18/h1-3,6-8,13-14H,4-5,9-12H2/t13-,14-/m1/s1
• InChIKey: DULLEDOVHVZJBR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-chloro-6-fluorobenzyl)-3-(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): 1.1005605
• LogD (pH = 7.4): 2.0623283
• Log P: 2.1101692
• 摩尔折射率: 97.7493 cm^3
• 极化性: 37.351707 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: 1.27
• LOG S: -3.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3