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

• ChemBase编号: 702134
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)F
• InChI: InChI=1S/C19H25F2N3O3/c1-22(2)17(25)12-23-9-13-3-6-15(11-23)24(10-13)18(26)14-4-7-16(8-5-14)27-19(20)21/h4-5,7-8,13,15,19H,3,6,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QILYFLCLTWEUDM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[4-(difluoromethoxy)benzoyl]-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): -0.076932736
• LogD (pH = 7.4): 1.3824809
• Log P: 1.5759238
• 摩尔折射率: 96.9736 cm^3
• 极化性: 36.737 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.01
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5