2-[(1S,5R)-3-[(2-chloro-4-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 835505
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc(cc3)F)Cl)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H23ClFN3O2/c1-21(2)17(24)11-23-15-6-4-13(18(23)25)9-22(10-15)8-12-3-5-14(20)7-16(12)19/h3,5,7,13,15H,4,6,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: RAZNRUYPSIFXEM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(2-chloro-4-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(2-chloro-4-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2-chloro-4-fluorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47424236
• LogD (pH = 7.4): 1.4830433
• Log P: 1.5374517
• 摩尔折射率: 94.8668 cm^3
• 极化性: 36.512417 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: 1.13
• LOG S: -2.85
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4