(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 344006
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)Nc2cc(S(=O)(=O)N)ccc2C)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H21N5O4S/c1-3-14-19-15(25-20-14)13-5-4-8-21(13)16(22)18-12-9-11(26(17,23)24)7-6-10(12)2/h6-7,9,13H,3-5,8H2,1-2H3,(H,18,22)(H2,17,23,24)/t13-/m0/s1
• InChIKey: AWFJLGWQRMUNNV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[5-(aminosulfonyl)-2-methylphenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.315106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0975916
• LogD (pH = 7.4): 2.0971155
• Log P: 2.0975978
• 摩尔折射率: 97.6835 cm^3
• 极化性: 36.619297 Å^3
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.7
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 4