methyl (2R,4S)-4-hydroxy-1-(2-methoxyacetyl)piperidine-2-carboxylate

• ChemBase编号: 790807
• 分子式: C10H17NO5
• 平均质量: 231.24568
• 单一同位素质量: 231.11067265
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)C(=O)COC
• Canonical SMILES: COCC(=O)N1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C10H17NO5/c1-15-6-9(13)11-4-3-7(12)5-8(11)10(14)16-2/h7-8,12H,3-6H2,1-2H3/t7-,8+/m0/s1
• InChIKey: KYHKBWYHAGAPLP-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(2-methoxyacetyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(2-methoxyacetyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(methoxyacetyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6031646
• LogD (pH = 7.4): -1.6031646
• Log P: -1.6031646
• 摩尔折射率: 55.036 cm^3
• 极化性: 21.853445 Å^3
• 极化表面积: 76.07 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: -1.31
• LOG S: 0.23
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4