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

• ChemBase编号: 415816
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(cc(c3)OC)OC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H27N3O5/c1-21(2)18(24)12-23-15-6-5-13(20(23)26)10-22(11-15)19(25)14-7-16(27-3)9-17(8-14)28-4/h7-9,13,15H,5-6,10-12H2,1-4H3/t13-,15+/m0/s1
• InChIKey: WAZQPZYMTIHDAK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3,5-dimethoxybenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(3,5-dimethoxybenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3,5-dimethoxybenzoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16804187
• LogD (pH = 7.4): -0.16804172
• Log P: -0.16804172
• 摩尔折射率: 103.1011 cm^3
• 极化性: 39.485256 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.48
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5