2-[(1S,5R)-6-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 768308
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)OC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H26ClN3O3/c1-21(2)18(24)12-22-9-13-4-6-15(11-22)23(10-13)19(25)16-7-5-14(20)8-17(16)26-3/h5,7-8,13,15H,4,6,9-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: DZKVZOWXKPONQI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30062282
• LogD (pH = 7.4): 1.0939885
• Log P: 1.2532102
• 摩尔折射率: 101.7695 cm^3
• 极化性: 39.125465 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.47
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4