(1S,5R)-N-(2,4-difluorophenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 744939
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Nc3c(cc(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H20F2N4O2/c21-14-5-7-17(16(22)9-14)24-20(28)26-11-13-4-6-15(26)12-25(10-13)19(27)18-3-1-2-8-23-18/h1-3,5,7-9,13,15H,4,6,10-12H2,(H,24,28)/t13-,15+/m0/s1
• InChIKey: XXROYXOBBASALG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2,4-difluorophenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2,4-difluorophenyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2,4-difluorophenyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.50871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2766032
• LogD (pH = 7.4): 2.2765868
• Log P: 2.276619
• 摩尔折射率: 100.1082 cm^3
• 极化性: 36.915768 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2