(3R,4R)-4-ethyl-1-(pyridazine-3-carbonyl)piperidine-3,4-diol

• ChemBase编号: 536248
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(C(=O)c2nnccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccnn1
• InChI: InChI=1S/C12H17N3O3/c1-2-12(18)5-7-15(8-10(12)16)11(17)9-4-3-6-13-14-9/h3-4,6,10,16,18H,2,5,7-8H2,1H3/t10-,12-/m1/s1
• InChIKey: VTYIKHAZDXCBGV-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(pyridazine-3-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(pyridazine-3-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(pyridazin-3-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.38149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1094915
• LogD (pH = 7.4): -1.1094903
• Log P: -1.1094898
• 摩尔折射率: 66.2478 cm^3
• 极化性: 24.859743 Å^3
• 极化表面积: 86.55 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: -1.7
• LOG S: -0.89
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2