6-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 693485
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C16H19N3O5/c1-2-16(24)5-6-19(8-12(16)20)15(23)9-3-4-10-11(7-9)18-14(22)13(21)17-10/h3-4,7,12,20,24H,2,5-6,8H2,1H3,(H,17,21)(H,18,22)/t12-,16-/m1/s1
• InChIKey: CQZBUNBOKDGCKN-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Log P: -0.6395372
• 摩尔折射率: 87.7906 cm^3
• 极化性: 32.041733 Å^3
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.029456
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.6395495
• LogD (pH = 7.4): -0.6405046

Provided by Chembridge

• Log P: -1.32
• LOG S: -1.81
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 4