benzyl (1S,5R)-6-[(dimethylcarbamoyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

• ChemBase编号: 660972
• 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)OCc3ccccc3)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)OCc1ccccc1)C
• InChI: InChI=1S/C19H25N3O4/c1-20(2)17(23)12-22-16-9-8-15(18(22)24)10-21(11-16)19(25)26-13-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NDGFWJMNAINWLX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (1S,5R)-6-[(dimethylcarbamoyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• IUPAC传统名: benzyl (1S,5R)-6-[(dimethylcarbamoyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• 别名: benzyl (1S*,5R*)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6368906
• LogD (pH = 7.4): 0.63689065
• Log P: 0.63689065
• 摩尔折射率: 95.7404 cm^3
• 极化性: 37.164623 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.9
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5