(1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 611094
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H22FN5O/c1-12-17(22-11-21-12)10-23-7-13-2-3-14(9-23)24(8-13)18(25)15-4-5-20-6-16(15)19/h4-6,11,13-14H,2-3,7-10H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: GQPPSSIQUZIYBO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoroisonicotinoyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6373907
• LogD (pH = 7.4): -0.006925053
• Log P: 0.27084786
• 摩尔折射率: 92.8972 cm^3
• 极化性: 34.93584 Å^3
• 极化表面积: 65.12 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: 1
• Log P: -0.93
• LOG S: -2.22
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3