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

• ChemBase编号: 512249
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N3O2/c1-21(2)17(24)11-22-8-12-3-5-14(10-22)23(9-12)18(25)13-4-6-15(19)16(20)7-13/h4,6-7,12,14H,3,5,8-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: WENJSEDQWZHLKE-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(3,4-difluorobenzoyl)-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): -0.6794759
• LogD (pH = 7.4): 0.85041046
• Log P: 1.0922407
• 摩尔折射率: 90.9343 cm^3
• 极化性: 34.117718 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: 0.87
• LOG S: -2.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3