(3R,4R)-4-ethyl-1-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]piperidine-3,4-diol

• ChemBase编号: 778646
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nc(N2C[C@H]([C@@](CC2)(O)CC)O)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1cncc(n1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O3/c1-3-17(25)4-5-22(12-14(17)23)15-11-18-10-13(19-15)16(24)21-8-6-20(2)7-9-21/h10-11,14,23,25H,3-9,12H2,1-2H3/t14-,17-/m1/s1
• InChIKey: BALPKFUFEIKZMI-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383279
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.962979
• LogD (pH = 7.4): -0.8668131
• Log P: -0.79777133
• 摩尔折射率: 95.0198 cm^3
• 极化性: 35.977085 Å^3
• 极化表面积: 93.03 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.47
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3