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

• ChemBase编号: 700179
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1c(C#N)cccc1)CC(=O)N(C)C
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-21(2)18(24)13-23-17-8-7-16(19(23)25)11-22(12-17)10-15-6-4-3-5-14(15)9-20/h3-6,16-17H,7-8,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CMCAHMIASCWZON-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(2-cyanophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(2-cyanophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2-cyanobenzyl)-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): -0.57993394
• LogD (pH = 7.4): 0.56740445
• Log P: 0.64680135
• 摩尔折射率: 95.5672 cm^3
• 极化性: 36.74414 Å^3
• 极化表面积: 67.65 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: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 4