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

• ChemBase编号: 524499
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccc(c3)Cl)O)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C)O
• InChI: InChI=1S/C18H22ClN3O4/c1-20(2)16(24)10-22-13-5-3-11(17(22)25)8-21(9-13)18(26)14-7-12(19)4-6-15(14)23/h4,6-7,11,13,23H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: BXZIKZINNDSCGG-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.645687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.094709
• LogD (pH = 7.4): 0.90428114
• Log P: 1.0977802
• 摩尔折射率: 96.9604 cm^3
• 极化性: 36.961914 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 0.64
• LOG S: -1.94
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3