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

• ChemBase编号: 680924
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H25F2N3O2/c1-22(2)19(26)12-23-9-13-3-4-17(11-23)24(10-13)18(25)7-14-5-15(20)8-16(21)6-14/h5-6,8,13,17H,3-4,7,9-12H2,1-2H3/t13-,17+/m0/s1
• InChIKey: KPIRENPOIJCDHZ-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(3,5-difluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(3,5-difluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(3,5-difluorophenyl)acetyl]-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): -0.9170249
• LogD (pH = 7.4): 0.7194955
• Log P: 1.072406
• 摩尔折射率: 94.9857 cm^3
• 极化性: 36.151474 Å^3
• 极化表面积: 43.86 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: 1.62
• LOG S: -3.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4