2-[(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 744096
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)OC)F)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C)F
• InChI: InChI=1S/C19H26FN3O3/c1-21(2)18(24)12-23-15-5-4-13(19(23)25)9-22(11-15)10-14-8-16(26-3)6-7-17(14)20/h6-8,13,15H,4-5,9-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: JTQBPSXCUBDPBO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2-fluoro-5-methoxybenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5503074
• LogD (pH = 7.4): 0.6768395
• Log P: 0.77573586
• 摩尔折射率: 96.5252 cm^3
• 极化性: 37.132 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: 0.96
• LOG S: -2.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5