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

• ChemBase编号: 510379
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(N(C)C)ccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-21(2)16-7-5-6-14(10-16)19(26)23-11-15-8-9-17(12-23)24(20(15)27)13-18(25)22(3)4/h5-7,10,15,17H,8-9,11-13H2,1-4H3/t15-,17+/m0/s1
• InChIKey: BHZUWTGVQRPVAS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[3-(dimethylamino)benzoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[3-(dimethylamino)benzoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[3-(dimethylamino)benzoyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24805628
• LogD (pH = 7.4): 0.25525215
• Log P: 0.2553447
• 摩尔折射率: 104.6033 cm^3
• 极化性: 39.2256 Å^3
• 极化表面积: 64.17 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: -0.29
• LOG S: -2.98
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4