2-[(1S,5R)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 319446
• 分子式: C18H25F2N3O
• 平均质量: 337.4074064
• 单一同位素质量: 337.19656888
• SMILES: N1(Cc2c(ccc(c2)F)F)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)F
• InChI: InChI=1S/C18H25F2N3O/c1-21(2)18(24)12-22-8-13-3-5-16(11-22)23(9-13)10-14-7-15(19)4-6-17(14)20/h4,6-7,13,16H,3,5,8-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: ORXKXCRGQPCOAO-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2,5-difluorobenzyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8757656
• LogD (pH = 7.4): 0.9068493
• Log P: 1.735645
• 摩尔折射率: 90.6052 cm^3
• 极化性: 34.57334 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4