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

• ChemBase编号: 326678
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)Cc2c(F)cccc2)[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)Cc1ccccc1F
• InChI: InChI=1S/C19H26FN3O2/c1-21(2)19(25)13-22-10-14-7-8-16(12-22)23(11-14)18(24)9-15-5-3-4-6-17(15)20/h3-6,14,16H,7-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: GAOFIYYIKPUYLR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(2-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(2-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(2-fluorophenyl)acetyl]-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): -0.84820944
• LogD (pH = 7.4): 0.6851211
• Log P: 0.9297041
• 摩尔折射率: 94.7693 cm^3
• 极化性: 36.427757 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4