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

• ChemBase编号: 693512
• 分子式: C18H25ClFN3O
• 平均质量: 353.8620032
• 单一同位素质量: 353.16701834
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H25ClFN3O/c1-21(2)18(24)12-22-8-13-6-7-14(10-22)23(9-13)11-15-16(19)4-3-5-17(15)20/h3-5,13-14H,6-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: PODCWVXXEDEAHN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2-chloro-6-fluorobenzyl)-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): -0.37548518
• LogD (pH = 7.4): 1.4036005
• Log P: 2.1969879
• 摩尔折射率: 95.1936 cm^3
• 极化性: 36.775185 Å^3
• 极化表面积: 26.79 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: 1.64
• LOG S: -3.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4