(3S,4S)-4-methyl-1-(6-methylpyridazin-3-yl)piperidine-3,4-diol

• ChemBase编号: 463109
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: N1(c2nnc(cc2)C)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc(nn1)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C11H17N3O2/c1-8-3-4-10(13-12-8)14-6-5-11(2,16)9(15)7-14/h3-4,9,15-16H,5-7H2,1-2H3/t9-,11-/m0/s1
• InChIKey: UMYWHQHUEYSRAG-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-(6-methylpyridazin-3-yl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-(6-methylpyridazin-3-yl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(6-methylpyridazin-3-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.514041
• LogD (pH = 7.4): -0.48240247
• Log P: -0.48198342
• 摩尔折射率: 62.5576 cm^3
• 极化性: 23.037062 Å^3
• 极化表面积: 69.48 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: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -0.43
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 1