(3S,4S)-1-[6-(dimethylamino)pyrazin-2-yl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 552800
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1c(N2C[C@@H]([C@](CC2)(O)C)O)cncc1N(C)C
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1cncc(n1)N(C)C
• InChI: InChI=1S/C12H20N4O2/c1-12(18)4-5-16(8-9(12)17)11-7-13-6-10(14-11)15(2)3/h6-7,9,17-18H,4-5,8H2,1-3H3/t9-,12-/m0/s1
• InChIKey: XCCUXIDZHMFHPE-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(dimethylamino)pyrazin-2-yl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[6-(dimethylamino)pyrazin-2-yl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[6-(dimethylamino)pyrazin-2-yl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468136
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15167132
• LogD (pH = 7.4): -0.1487919
• Log P: -0.14875469
• 摩尔折射率: 70.688 cm^3
• 极化性: 26.092648 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.87
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 2