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

• ChemBase编号: 417431
• 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)c3c(c(O)ccc3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C19H25N3O4/c1-12-15(5-4-6-16(12)23)19(26)21-9-13-7-8-14(10-21)22(18(13)25)11-17(24)20(2)3/h4-6,13-14,23H,7-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: KKMQUTVWAJYHAQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35708454
• LogD (pH = 7.4): 0.35146564
• Log P: 0.35715687
• 摩尔折射率: 97.1968 cm^3
• 极化性: 36.799896 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.22
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3