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

• ChemBase编号: 589923
• 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)Nc3cc(ccc3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-13-5-4-6-15(9-13)18-17(22)21-11-14-7-8-16(21)12-20(10-14)25(23,24)19(2)3/h4-6,9,14,16H,7-8,10-12H2,1-3H3,(H,18,22)/t14-,16+/m0/s1
• InChIKey: YLPDRAYBSWEYBR-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.396286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9686194
• LogD (pH = 7.4): 0.96862036
• Log P: 0.9686208
• 摩尔折射率: 98.7441 cm^3
• 极化性: 38.249725 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.3
• LOG S: -3.44
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1