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

• ChemBase编号: 509571
• 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)Cc3cc(O)ccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H25N3O4/c1-20(2)18(25)12-22-15-7-6-14(19(22)26)10-21(11-15)17(24)9-13-4-3-5-16(23)8-13/h3-5,8,14-15,23H,6-7,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OXKVWZDQBPTGNP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17614903
• LogD (pH = 7.4): -0.18003625
• Log P: -0.17609912
• 摩尔折射率: 96.207 cm^3
• 极化性: 37.08134 Å^3
• 极化表面积: 81.16 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: 1
• Log P: -0.24
• LOG S: -2.35
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4