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

• ChemBase编号: 428641
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: C(=O)(N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)F)F
• InChI: InChI=1S/C19H25F2N3O3/c1-22(2)16(25)11-23-8-12-4-5-13(10-23)24(9-12)19(26)17-15(27-3)7-6-14(20)18(17)21/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: ADSCYHBWNRDQFE-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6387067
• LogD (pH = 7.4): 0.76904297
• Log P: 0.9345694
• 摩尔折射率: 97.3975 cm^3
• 极化性: 36.675114 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4