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

• ChemBase编号: 777848
• 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)NCc3ccccc3)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)NCc1ccccc1
• InChI: InChI=1S/C17H26N4O3S/c1-19(2)25(23,24)20-11-15-8-9-16(13-20)21(12-15)17(22)18-10-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,18,22)/t15-,16+/m0/s1
• InChIKey: OHBZHEPTCUSVNB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16210257
• LogD (pH = 7.4): 0.16210403
• Log P: 0.16210406
• 摩尔折射率: 96.7571 cm^3
• 极化性: 38.334263 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.34
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2