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

• ChemBase编号: 522619
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: c1(C(=O)N2[C@@H](C(=O)OC)C[C@H](CC2)O)cc(oc1C)C(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C16H23NO5/c1-9(2)14-8-12(10(3)22-14)15(19)17-6-5-11(18)7-13(17)16(20)21-4/h8-9,11,13,18H,5-7H2,1-4H3/t11-,13+/m0/s1
• InChIKey: KZZQCIHPDKDMOE-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8519948
• LogD (pH = 7.4): 0.8519949
• Log P: 0.8519949
• 摩尔折射率: 81.0615 cm^3
• 极化性: 30.876516 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.34
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4