methyl (2R,4S)-4-hydroxy-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperidine-2-carboxylate

• ChemBase编号: 723151
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H20N2O5/c1-22-15(20)13-10-11(19)6-7-17(13)8-9-18-12-4-2-3-5-14(12)23-16(18)21/h2-5,11,13,19H,6-10H2,1H3/t11-,13+/m0/s1
• InChIKey: CAMUPZIKSTXXDW-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0087092435
• LogD (pH = 7.4): 0.36073628
• Log P: 0.36823046
• 摩尔折射率: 81.7225 cm^3
• 极化性: 32.127533 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.06
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5