1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 348525
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: c1(CC(=O)N2C[C@@H]([C@](CC2)(O)C)O)nonc1C
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)Cc1nonc1C
• InChI: InChI=1S/C11H17N3O4/c1-7-8(13-18-12-7)5-10(16)14-4-3-11(2,17)9(15)6-14/h9,15,17H,3-6H2,1-2H3/t9-,11-/m0/s1
• InChIKey: SMCOGVCLXZJGKO-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (3S*,4S*)-4-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.734189
• LogD (pH = 7.4): -1.7341894
• Log P: -1.734189
• 摩尔折射率: 63.0309 cm^3
• 极化性: 23.827017 Å^3
• 极化表面积: 99.69 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: 6
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 2