2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(pyridazine-3-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 388374
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)c2nnccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccnn1)CC
• InChI: InChI=1S/C15H24N4O3/c1-2-18(6-7-20)8-12-9-19(10-13(12)11-21)15(22)14-4-3-5-16-17-14/h3-5,12-13,20-21H,2,6-11H2,1H3/t12-,13-/m1/s1
• InChIKey: SFNFLQBSCMICIK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(pyridazine-3-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(pyridazine-3-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-pyridazinylcarbonyl)-3-pyrrolidinyl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1359053
• LogD (pH = 7.4): -3.691291
• Log P: -1.819402
• 摩尔折射率: 85.1759 cm^3
• 极化性: 31.879934 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.51
• LOG S: -0.61
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7