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

• ChemBase编号: 567551
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: N1(C(=O)c2ccccc2)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)c1ccccc1
• InChI: InChI=1S/C21H21F2N3O2/c22-16-7-9-19(18(23)10-16)24-21(28)26-12-14-6-8-17(26)13-25(11-14)20(27)15-4-2-1-3-5-15/h1-5,7,9-10,14,17H,6,8,11-13H2,(H,24,28)/t14-,17+/m0/s1
• InChIKey: HEYPNZNCEATEAR-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.50871
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1084406
• LogD (pH = 7.4): 3.108409
• Log P: 3.108441
• 摩尔折射率: 102.6371 cm^3
• 极化性: 37.75895 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2