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

• ChemBase编号: 461910
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(OC)ccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H25N3O4/c1-20(2)17(23)12-22-15-8-7-14(19(22)25)10-21(11-15)18(24)13-5-4-6-16(9-13)26-3/h4-6,9,14-15H,7-8,10-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: IXWKRIPUPQLGLB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3-methoxybenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(3-methoxybenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3-methoxybenzoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.010370627
• LogD (pH = 7.4): -0.010370451
• Log P: -0.010370448
• 摩尔折射率: 96.6379 cm^3
• 极化性: 36.941833 Å^3
• 极化表面积: 70.16 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: 0.06
• LOG S: -3.18
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4