methyl (2R,4S)-4-hydroxy-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 453405
• 分子式: C14H20N2O5
• 平均质量: 296.319
• 单一同位素质量: 296.13722175
• SMILES: c1(C(=O)N2[C@@H](C(=O)OC)C[C@H](CC2)O)noc(c1)C(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C14H20N2O5/c1-8(2)12-7-10(15-21-12)13(18)16-5-4-9(17)6-11(16)14(19)20-3/h7-9,11,17H,4-6H2,1-3H3/t9-,11+/m0/s1
• InChIKey: UXHPKHHKOCNBMZ-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26258373
• LogD (pH = 7.4): 0.26258376
• Log P: 0.26258376
• 摩尔折射率: 74.4684 cm^3
• 极化性: 28.299433 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.36
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4