3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 603277
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C16H19N3O4/c1-16(23)7-8-19(9-12(16)20)15(22)13-14(21)18(2)11-6-4-3-5-10(11)17-13/h3-6,12,20,23H,7-9H2,1-2H3/t12-,16+/m0/s1
• InChIKey: OHLQFTBLOQCBIU-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.466032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3986335
• LogD (pH = 7.4): -0.39863378
• Log P: -0.39863342
• 摩尔折射率: 84.9406 cm^3
• 极化性: 31.70214 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -1.99
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 1