2-[(1S,5R)-6-(2-fluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 708883
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H26FN3O2/c1-13-4-7-16(17(20)8-13)19(25)23-10-14-5-6-15(23)11-22(9-14)12-18(24)21(2)3/h4,7-8,14-15H,5-6,9-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: JHAJHWQZCXICMM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-fluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-fluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2-fluoro-4-methylbenzoyl)-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): -0.078110896
• LogD (pH = 7.4): 1.3077703
• Log P: 1.4629601
• 摩尔折射率: 95.7591 cm^3
• 极化性: 36.14417 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: 3
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3