(2R,4S)-4-hydroxy-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-2-carboxylic acid

• ChemBase编号: 315084
• 分子式: C13H22N2O5
• 平均质量: 286.32418
• 单一同位素质量: 286.15287181
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)CCN1OCCCC1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C13H22N2O5/c16-10-3-7-15(11(9-10)13(18)19)12(17)4-6-14-5-1-2-8-20-14/h10-11,16H,1-9H2,(H,18,19)/t10-,11+/m0/s1
• InChIKey: XEJVUKKPGMGQRJ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8490157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1318758
• LogD (pH = 7.4): -4.6904683
• Log P: -1.6542205
• 摩尔折射率: 70.4351 cm^3
• 极化性: 27.901316 Å^3
• 极化表面积: 90.31 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: 2
• Log P: -0.44
• LOG S: -2.22
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4