2-[(1S,5R)-6-(4-cyanobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 686105
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-21(2)18(24)13-22-10-15-5-8-17(12-22)23(11-15)19(25)16-6-3-14(9-20)4-7-16/h3-4,6-7,15,17H,5,8,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QIJCWZAUOMNOTD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(4-cyanobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(4-cyanobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(4-cyanobenzoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96630317
• LogD (pH = 7.4): 0.47813788
• Log P: 0.662933
• 摩尔折射率: 96.2231 cm^3
• 极化性: 36.531357 Å^3
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.38
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 3