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

• ChemBase编号: 583719
• 分子式: C18H22ClF2N3O2
• 平均质量: 385.8359864
• 单一同位素质量: 385.13686108
• SMILES: N1(C(=O)c2c(cc(c(c2)F)F)Cl)[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)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C18H22ClF2N3O2/c1-22(2)17(25)10-23-7-11-3-4-12(9-23)24(8-11)18(26)13-5-15(20)16(21)6-14(13)19/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: VPVDRYQPLCAKJD-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-chloro-4,5-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-chloro-4,5-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2-chloro-4,5-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): 0.009159778
• LogD (pH = 7.4): 1.4897364
• Log P: 1.6962854
• 摩尔折射率: 95.7391 cm^3
• 极化性: 36.078594 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: 1.49
• LOG S: -3.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3