(3S,4S)-4-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 640523
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H19N3O4/c1-9-3-4-12(22-9)10-7-11(17-16-10)14(20)18-6-5-15(2,21)13(19)8-18/h3-4,7,13,19,21H,5-6,8H2,1-2H3,(H,16,17)/t13-,15-/m0/s1
• InChIKey: LXKFMRHELOUZEW-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.664427
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.30364284
• LogD (pH = 7.4): -0.32577834
• Log P: -0.3033514
• 摩尔折射率: 80.2591 cm^3
• 极化性: 31.166967 Å^3
• 极化表面积: 102.59 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: 3
• Log P: -0.6
• LOG S: -2.22
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 2