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

• ChemBase编号: 614460
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(Cc2c(ccc(c2)OC)F)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)F
• InChI: InChI=1S/C19H28FN3O2/c1-21(2)19(24)13-22-9-14-4-5-16(12-22)23(10-14)11-15-8-17(25-3)6-7-18(15)20/h6-8,14,16H,4-5,9-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: YSEJGQCBNHZIQH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2-fluoro-5-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): -1.2613876
• LogD (pH = 7.4): 0.52856815
• Log P: 1.4352719
• 摩尔折射率: 96.852 cm^3
• 极化性: 37.406975 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: 1.48
• LOG S: -3.01
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5