(1R,5R)-6-(2-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 793945
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H21ClFN3O2/c1-20(2)17(24)21-8-11-3-5-13(10-21)22(9-11)16(23)14-6-4-12(19)7-15(14)18/h4,6-7,11,13H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: GZYQFHXHJOSYKT-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.775891
• LogD (pH = 7.4): 1.7758915
• Log P: 1.7758915
• 摩尔折射率: 90.5638 cm^3
• 极化性: 34.123356 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.39
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1