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

• ChemBase编号: 651338
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1ncccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccccn1)C
• InChI: InChI=1S/C15H25N3O2/c1-17(6-7-19)8-13-9-18(10-14(13)12-20)11-15-4-2-3-5-16-15/h2-5,13-14,19-20H,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: BRQTYNZCLNOQTG-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1517572
• LogD (pH = 7.4): -2.913367
• Log P: -0.85741407
• 摩尔折射率: 80.0847 cm^3
• 极化性: 31.404322 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: 0.55
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7