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

• ChemBase编号: 335320
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)c1nnccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cccnn1)C
• InChI: InChI=1S/C13H22N4O2/c1-16(5-6-18)7-11-8-17(9-12(11)10-19)13-3-2-4-14-15-13/h2-4,11-12,18-19H,5-10H2,1H3/t11-,12-/m1/s1
• InChIKey: OMPLBUXINWPXJL-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.419186
• LogD (pH = 7.4): -2.8590717
• Log P: -1.1575513
• 摩尔折射率: 76.6696 cm^3
• 极化性: 28.310131 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.71
• LOG S: 0.57
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6