(1R,5S,8S)-N-(2-chloro-5-sulfamoylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 573236
• 分子式: C15H20ClN3O4S
• 平均质量: 373.855
• 单一同位素质量: 373.08630482
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)c(cc1)Cl)N
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C15H20ClN3O4S/c1-23-14-9-2-3-10(14)8-19(7-9)15(20)18-13-6-11(24(17,21)22)4-5-12(13)16/h4-6,9-10,14H,2-3,7-8H2,1H3,(H,18,20)(H2,17,21,22)/t9-,10+,14+
• InChIKey: WVVFPYMNWFVWSB-MSRIBSCDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-(2-chloro-5-sulfamoylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-(2-chloro-5-sulfamoylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-[5-(aminosulfonyl)-2-chlorophenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.560866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9909121
• LogD (pH = 7.4): 0.9882979
• Log P: 0.9909455
• 摩尔折射率: 91.8599 cm^3
• 极化性: 35.768368 Å^3
• 极化表面积: 101.73 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: -0.19
• LOG S: -3.07
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3