2-[(1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 521614
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(CCN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H29N3O3S/c1-20(2)19(23)15-21-12-16-8-9-17(14-21)22(13-16)10-11-26(24,25)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: VERLSERUNHHTBT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[2-(phenylsulfonyl)ethyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.204979
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7380325
• LogD (pH = 7.4): 0.4349736
• Log P: 0.5199866
• 摩尔折射率: 103.1558 cm^3
• 极化性: 41.213 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.63
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6