(3S,4S)-4-methyl-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidine-3,4-diol

• ChemBase编号: 610311
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c2nnc(N3C[C@@H]([C@](CC3)(O)C)O)cc2)n(ccn1)C
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C14H19N5O2/c1-14(21)5-7-19(9-11(14)20)12-4-3-10(16-17-12)13-15-6-8-18(13)2/h3-4,6,8,11,20-21H,5,7,9H2,1-2H3/t11-,14-/m0/s1
• InChIKey: PVOFESBGTIZUBJ-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468128
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09946792
• LogD (pH = 7.4): -0.09755184
• Log P: -0.097526975
• 摩尔折射率: 90.5472 cm^3
• 极化性: 30.114855 Å^3
• 极化表面积: 87.3 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.28
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 2