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

• ChemBase编号: 670142
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: N1(C(=O)c2nc3c(nc2)cccc3)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H17N3O4/c1-23-16(22)14-8-10(20)6-7-19(14)15(21)13-9-17-11-4-2-3-5-12(11)18-13/h2-5,9-10,14,20H,6-8H2,1H3/t10-,14+/m0/s1
• InChIKey: MFRHZXAWNXBTBB-IINYFYTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13681196
• LogD (pH = 7.4): 0.13681433
• Log P: 0.13681437
• 摩尔折射率: 80.2735 cm^3
• 极化性: 32.466545 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.36
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 3