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

• ChemBase编号: 696174
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3c(cc(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H23F2N3O2/c1-21(2)18(25)22-9-12-3-6-15(11-22)23(10-12)17(24)7-13-4-5-14(19)8-16(13)20/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3/t12-,15+/m0/s1
• InChIKey: BYDULMUXJRBGLM-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2,4-difluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(2,4-difluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2,4-difluorophenyl)acetyl]-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): 1.2947136
• LogD (pH = 7.4): 1.2947142
• Log P: 1.2947142
• 摩尔折射率: 90.0268 cm^3
• 极化性: 33.95578 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2