1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 608855
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: o1c(nnc1C)SCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C17H19N3O5S/c1-10-18-19-17(25-10)26-8-16(22)20-5-4-12(13(21)7-20)11-2-3-14-15(6-11)24-9-23-14/h2-3,6,12-13,21H,4-5,7-9H2,1H3/t12-,13+/m0/s1
• InChIKey: IOYPULGNOULNOV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.094749086
• LogD (pH = 7.4): 0.0947491
• Log P: 0.09474914
• 摩尔折射率: 95.3413 cm^3
• 极化性: 36.459705 Å^3
• 极化表面积: 97.92 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: 7
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.99
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 4