(3R)-N-hydroxy-4-(4-methoxybenzenesulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide

• ChemBase编号: 2091
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(ccc(cc1)OC)S(=O)(=O)N1[C@@H](C(SCCC1)(C)C)C(=O)NO
• Canonical SMILES: ONC(=O)[C@H]1N(CCCSC1(C)C)S(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
• InChIKey: CYYCSKFJEOSZTF-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-hydroxy-4-(4-methoxybenzenesulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide
• IUPAC传统名: (3R)-N-hydroxy-4-(4-methoxybenzenesulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide
• 别名: N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide

登记号

• PubChem SID: 160965545; 46506272
• PubChem CID: 5288814

理论计算性质

JChem

• Acid pKa: 8.69953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.971029
• LogD (pH = 7.4): 0.9501447
• Log P: 0.9713019
• 摩尔折射率: 92.9621 cm^3
• 极化性: 37.103413 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.34
• LOG S: -3.22
• 溶解度: 2.24e-01 g/l

详细说明

DrugBank - DB02350

Drug information: experimental