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

• ChemBase编号: 861193
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H27N3O4/c1-20(2)18(24)12-21-9-13-4-6-15(11-21)22(10-13)19(25)14-5-7-16(23)17(8-14)26-3/h5,7-8,13,15,23H,4,6,9-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: IOSGGKGFDOKLJW-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.953219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4860942
• LogD (pH = 7.4): 0.06423458
• Log P: 0.21443363
• 摩尔折射率: 98.9456 cm^3
• 极化性: 37.848553 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.25
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4