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

• ChemBase编号: 442137
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C3Cc4c(C3)cccc4)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H27N3O2/c1-21(2)19(24)13-23-17-8-7-16(20(23)25)11-22(12-17)18-9-14-5-3-4-6-15(14)10-18/h3-6,16-18H,7-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: RYJGECYYVKIBOZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7668483
• LogD (pH = 7.4): -0.03323923
• Log P: 1.179022
• 摩尔折射率: 97.5804 cm^3
• 极化性: 37.710636 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.1
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3