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

• ChemBase编号: 550431
• 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)c3ccc(N(C)C)cc3)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)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-21(2)16-8-5-14(6-9-16)19(26)23-11-15-7-10-17(12-23)24(20(15)27)13-18(25)22(3)4/h5-6,8-9,15,17H,7,10-13H2,1-4H3/t15-,17+/m0/s1
• InChIKey: WWFNHKIRXMEUOL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[4-(dimethylamino)benzoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[4-(dimethylamino)benzoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[4-(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): 0.25137353
• LogD (pH = 7.4): 0.25529444
• Log P: 0.2553447
• 摩尔折射率: 104.6033 cm^3
• 极化性: 39.2248 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: -0.09
• LOG S: -3.15
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4