2-[(1S,5R)-3-[(3,4-difluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 695438
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)F)F)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H23F2N3O2/c1-21(2)17(24)11-23-14-5-4-13(18(23)25)9-22(10-14)8-12-3-6-15(19)16(20)7-12/h3,6-7,13-14H,4-5,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: BSOAQSFUFSSYKX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(3,4-difluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(3,4-difluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3,4-difluorobenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12975869
• LogD (pH = 7.4): 1.0003633
• Log P: 1.076109
• 摩尔折射率: 90.2784 cm^3
• 极化性: 34.3214 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: 0.93
• LOG S: -2.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4