(1R,5R)-6-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 767045
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)nc2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H22FN5O2/c1-22(2)18(26)23-8-11-3-5-13(10-23)24(9-11)17(25)16-20-14-6-4-12(19)7-15(14)21-16/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,20,21)/t11-,13+/m0/s1
• InChIKey: LGVSAMVBSPYDOE-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.38673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8349368
• LogD (pH = 7.4): 0.79848355
• Log P: 0.8356499
• 摩尔折射率: 94.1467 cm^3
• 极化性: 36.491795 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 1