(3S,4S)-4-methyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 475699
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: n1c(cc(o1)CN1C[C@@H]([C@](CC1)(O)C)O)C(C)C
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C13H22N2O3/c1-9(2)11-6-10(18-14-11)7-15-5-4-13(3,17)12(16)8-15/h6,9,12,16-17H,4-5,7-8H2,1-3H3/t12-,13-/m0/s1
• InChIKey: SECUQMIYYMURHA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(3-isopropylisoxazol-5-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2806026
• LogD (pH = 7.4): 0.24441196
• Log P: 0.48242298
• 摩尔折射率: 69.1727 cm^3
• 极化性: 26.70669 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.15
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3