(1R,5R)-3-(dimethylsulfamoyl)-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 392049
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)N(c3ccccc3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)N(c1ccccc1)C
• InChI: InChI=1S/C17H26N4O3S/c1-18(2)25(23,24)20-11-14-9-10-16(13-20)21(12-14)17(22)19(3)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: UEJAXLCBSVUIJK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(dimethylsulfamoyl)-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5R)-3-(dimethylsulfamoyl)-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5R*)-3-[(dimethylamino)sulfonyl]-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3192641
• LogD (pH = 7.4): 0.31926546
• Log P: 0.31926546
• 摩尔折射率: 96.8188 cm^3
• 极化性: 38.32405 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.46
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 1