5-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 615980
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1C[C@H]([C@H](c3c(ccs3)C)CC1)O)cc2)[O-]
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C17H17N3O4S/c1-10-5-7-25-16(10)12-4-6-19(9-15(12)21)17(22)11-2-3-14-13(8-11)18-24-20(14)23/h2-3,5,7-8,12,15,21H,4,6,9H2,1H3/t12-,15-/m1/s1
• InChIKey: ZUQPTVVNOIKGBN-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9567999
• LogD (pH = 7.4): 0.9567999
• Log P: 0.9568
• 摩尔折射率: 114.8655 cm^3
• 极化性: 35.462246 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.07
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 2