1-(furan-2-yl)-2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 397193
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: C(=O)(C(=O)c1occc1)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C16H17NO4S/c1-10-5-8-22-15(10)11-4-6-17(9-12(11)18)16(20)14(19)13-3-2-7-21-13/h2-3,5,7-8,11-12,18H,4,6,9H2,1H3/t11-,12-/m1/s1
• InChIKey: QGSVQGQZIUCBNF-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethane-1,2-dione
• 别名: 1-(2-furyl)-2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 14.361529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8916857
• LogD (pH = 7.4): 1.8916857
• Log P: 1.8916857
• 摩尔折射率: 82.3186 cm^3
• 极化性: 31.324488 Å^3
• 极化表面积: 70.75 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: 1
• Log P: 1.43
• LOG S: -2.75
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3