(1R,5R)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 860244
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc(=O)c(co3)OC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N3O5S/c1-17(2)25(21,22)19-8-12-4-5-13(9-19)18(7-12)10-14-6-15(20)16(23-3)11-24-14/h6,11-13H,4-5,7-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: JZDHSSSJPKTOQB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0240021
• LogD (pH = 7.4): -0.55921906
• Log P: -0.5484715
• 摩尔折射率: 96.0555 cm^3
• 极化性: 37.42654 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: -0.68
• LOG S: -1.63
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 3