(3S,4R)-1-(5,6-dimethoxypyrazine-2-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 772079
• 分子式: C13H19N3O5
• 平均质量: 297.30706
• 单一同位素质量: 297.13247072
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)nc(c(nc1)OC)OC
• Canonical SMILES: COc1nc(cnc1OC)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H19N3O5/c1-13(19)4-5-16(7-9(13)17)12(18)8-6-14-10(20-2)11(15-8)21-3/h6,9,17,19H,4-5,7H2,1-3H3/t9-,13+/m0/s1
• InChIKey: SPDLTAUYGIVBBX-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5,6-dimethoxypyrazine-2-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(5,6-dimethoxypyrazine-2-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(5,6-dimethoxypyrazin-2-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466034
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9963422
• LogD (pH = 7.4): -0.99634254
• Log P: -0.9963422
• 摩尔折射率: 73.257 cm^3
• 极化性: 28.14995 Å^3
• 极化表面积: 105.01 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: 7
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.63
• 极化表面积: 105.01 Å^2
• 可自由旋转的化学键: 3