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

• ChemBase编号: 602501
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3c(cc(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H25F2N3O2/c1-22(2)19(26)23-10-13-3-7-16(12-23)24(11-13)18(25)8-5-14-4-6-15(20)9-17(14)21/h4,6,9,13,16H,3,5,7-8,10-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: FCXSBFXVKHEFHO-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(2,4-difluorophenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(2,4-difluorophenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(2,4-difluorophenyl)propanoyl]-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): 1.739282
• LogD (pH = 7.4): 1.7392828
• Log P: 1.7392828
• 摩尔折射率: 94.6278 cm^3
• 极化性: 35.782253 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3