(3S,4R)-4-methyl-1-(5-methylpyrazine-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 338614
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H17N3O3/c1-8-5-14-9(6-13-8)11(17)15-4-3-12(2,18)10(16)7-15/h5-6,10,16,18H,3-4,7H2,1-2H3/t10-,12+/m0/s1
• InChIKey: HSTQEEGQDKWLOP-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(5-methylpyrazine-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-(5-methylpyrazine-2-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[(5-methylpyrazin-2-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.738546
• LogD (pH = 7.4): -1.738545
• Log P: -1.7385446
• 摩尔折射率: 64.2951 cm^3
• 极化性: 24.779694 Å^3
• 极化表面积: 86.55 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: -1.28
• LOG S: -1.25
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 1