1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 467270
• 分子式: C12H18N2O5
• 平均质量: 270.28172
• 单一同位素质量: 270.12157169
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CCc1onc(c1)O
• InChI: InChI=1S/C12H18N2O5/c1-12(18)4-5-14(7-9(12)15)11(17)3-2-8-6-10(16)13-19-8/h6,9,15,18H,2-5,7H2,1H3,(H,13,16)/t9-,12-/m0/s1
• InChIKey: WAHMVOWINNCBEI-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: (3S*,4S*)-1-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1014283
• LogD (pH = 7.4): -2.3119504
• Log P: -0.97615486
• 摩尔折射率: 66.8097 cm^3
• 极化性: 25.377995 Å^3
• 极化表面积: 107.03 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: 6
• 质子供体: 3
• Log P: -0.75
• LOG S: -1.84
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 3