(3R,4R)-4-ethyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3,4-diol

• ChemBase编号: 675957
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H23N3O3/c1-2-15(21)7-8-18(9-12(15)19)14(20)13-10-5-3-4-6-11(10)16-17-13/h12,19,21H,2-9H2,1H3,(H,16,17)/t12-,15-/m1/s1
• InChIKey: BVMJIGTZVGLOHS-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.277655
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.60848045
• LogD (pH = 7.4): 0.6084838
• Log P: 0.6084844
• 摩尔折射率: 79.7425 cm^3
• 极化性: 29.918285 Å^3
• 极化表面积: 89.45 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: 3
• Log P: -0.07
• LOG S: -2.59
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2