methyl (2R,4S)-1-(2-ethoxy-2-oxoethyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 676869
• 分子式: C11H19NO5
• 平均质量: 245.27226
• 单一同位素质量: 245.12632271
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C11H19NO5/c1-3-17-10(14)7-12-5-4-8(13)6-9(12)11(15)16-2/h8-9,13H,3-7H2,1-2H3/t8-,9+/m0/s1
• InChIKey: XGLUWRSVGFGJBD-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(2-ethoxy-2-oxoethyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(2-ethoxy-2-oxoethyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-(2-ethoxy-2-oxoethyl)-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6992403
• LogD (pH = 7.4): -0.6755624
• Log P: -0.67525196
• 摩尔折射率: 59.9137 cm^3
• 极化性: 24.0384 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: 0.04
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6