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

• ChemBase编号: 337488
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COCc3ccccc3)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)COCc1ccccc1)C
• InChI: InChI=1S/C20H27N3O4/c1-21(2)18(24)12-23-17-9-8-16(20(23)26)10-22(11-17)19(25)14-27-13-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: MDIVCAFUGDZMLP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.340258
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15652208
• LogD (pH = 7.4): -0.15652205
• Log P: -0.15652205
• 摩尔折射率: 100.5702 cm^3
• 极化性: 38.999134 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.64
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6