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

• ChemBase编号: 650534
• 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(c(Cl)ccc3)F)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccc(c1F)Cl)C
• InChI: InChI=1S/C18H23ClFN3O2/c1-21(2)16(24)11-23-14-7-6-13(18(23)25)9-22(10-14)8-12-4-3-5-15(19)17(12)20/h3-5,13-14H,6-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: DZQUBIGBGCFLEF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(3-chloro-2-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(3-chloro-2-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3-chloro-2-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): 0.5995974
• LogD (pH = 7.4): 1.4973445
• Log P: 1.5374517
• 摩尔折射率: 94.8668 cm^3
• 极化性: 36.531033 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: 1.68
• LOG S: -3.32
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4