(2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 1646
• 分子式: C13H19N3O6S
• 平均质量: 345.37146
• 单一同位素质量: 345.09945634
• SMILES: CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(OC)cc1)C(=O)NO
• Canonical SMILES: CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)OC)C(=O)NO
• InChI: InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
• InChIKey: OJLWCTMBGWSVFC-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• 别名: N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide

登记号

• PubChem SID: 46507454; 160965103
• PubChem CID: 17754173

理论计算性质

JChem

• Acid pKa: 8.711617
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.62493986
• LogD (pH = 7.4): -0.63414365
• Log P: -0.61340994
• 摩尔折射率: 91.1453 cm^3
• 极化性: 32.656845 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.31
• LOG S: -2.17
• 溶解度: 2.32e+00 g/l

详细说明

DrugBank - DB01877

Drug information: experimental