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

• ChemBase编号: 537104
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccc(Cl)cc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Clc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H26ClN3O3/c1-22(2)19(26)13-24-17-9-6-15(20(24)27)11-23(12-17)18(25)10-5-14-3-7-16(21)8-4-14/h3-4,7-8,15,17H,5-6,9-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: GVHYTELXLIKHAE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[3-(4-chlorophenyl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[3-(4-chlorophenyl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[3-(4-chlorophenyl)propanoyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1760793
• LogD (pH = 7.4): 1.1760795
• Log P: 1.1760795
• 摩尔折射率: 103.6319 cm^3
• 极化性: 40.184322 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.43
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5