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

• ChemBase编号: 337745
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)COc3c(cc(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H23F2N3O3/c1-21(2)18(25)22-8-12-3-5-14(10-22)23(9-12)17(24)11-26-16-6-4-13(19)7-15(16)20/h4,6-7,12,14H,3,5,8-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: UPDHHEDIDLEZPA-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.53568
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97727746
• LogD (pH = 7.4): 0.97727793
• Log P: 0.97727793
• 摩尔折射率: 91.267 cm^3
• 极化性: 34.691525 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3