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

• ChemBase编号: 817170
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cccc3C)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)Cc1c(C)cccc1C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-6-5-7-15(2)18(14)12-22-10-16-8-9-17(11-22)23(20(16)25)13-19(24)21(3)4/h5-7,16-17H,8-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: MHIDEAPVSIJQHJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(2,6-dimethylphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(2,6-dimethylphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2,6-dimethylbenzyl)-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): -1.0676857
• LogD (pH = 7.4): 0.6814523
• Log P: 1.8175479
• 摩尔折射率: 99.928 cm^3
• 极化性: 38.438267 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.28
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4