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

• ChemBase编号: 504570
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H28FN3O2/c1-21(2)19(24)13-22-9-15-4-6-16(12-22)23(11-15)10-14-5-7-17(20)18(8-14)25-3/h5,7-8,15-16H,4,6,9-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: JWJXBORKIRZLIK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(4-fluoro-3-methoxybenzyl)-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): -1.4022083
• LogD (pH = 7.4): 0.38517717
• Log P: 1.4352719
• 摩尔折射率: 96.852 cm^3
• 极化性: 37.407642 Å^3
• 极化表面积: 36.02 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: 1.35
• LOG S: -2.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5