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

• ChemBase编号: 832579
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(Cl)ccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H22ClN3O3/c1-20(2)16(23)11-22-15-7-6-13(18(22)25)9-21(10-15)17(24)12-4-3-5-14(19)8-12/h3-5,8,13,15H,6-7,9-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QHXCGWDNHJBOGH-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3-chlorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(3-chlorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3-chlorobenzoyl)-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): 0.75134534
• LogD (pH = 7.4): 0.7513455
• Log P: 0.7513455
• 摩尔折射率: 94.9795 cm^3
• 极化性: 36.313705 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3