(1R,5S,8S)-N-{3-[(dimethylsulfamoyl)amino]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 835973
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)ccc1)N(C)C
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-20(2)26(23,24)19-15-6-4-5-14(9-15)18-17(22)21-10-12-7-8-13(11-21)16(12)25-3/h4-6,9,12-13,16,19H,7-8,10-11H2,1-3H3,(H,18,22)/t12-,13+,16+
• InChIKey: QJAKKKXFDAVICW-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-{3-[(dimethylsulfamoyl)amino]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-{3-[(dimethylsulfamoyl)amino]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.728043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14530349
• LogD (pH = 7.4): 0.1451261
• Log P: 0.145307
• 摩尔折射率: 100.1485 cm^3
• 极化性: 39.038715 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.36
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3