N,N-dimethyl-2-[(1S,5R)-6-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 480096
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H27N3O3S/c1-19(2)18(22)13-20-10-16-8-9-17(12-20)21(11-16)25(23,24)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: OLEYBRPINFMROH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8663348
• LogD (pH = 7.4): 0.2511812
• Log P: 0.3243635
• 摩尔折射率: 98.1684 cm^3
• 极化性: 39.023117 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.27
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4