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

• ChemBase编号: 660263
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Nc3c(F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)Nc1ccccc1F
• InChI: InChI=1S/C19H20FN5O2/c20-15-3-1-2-4-16(15)23-19(27)25-11-13-5-6-14(25)12-24(10-13)18(26)17-9-21-7-8-22-17/h1-4,7-9,13-14H,5-6,10-12H2,(H,23,27)/t13-,14+/m0/s1
• InChIKey: GINCGGMOJYGSFD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-fluorophenyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-fluorophenyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-fluorophenyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.408015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9162439
• LogD (pH = 7.4): 0.91620415
• Log P: 0.9162447
• 摩尔折射率: 97.7349 cm^3
• 极化性: 36.32002 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2