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

• ChemBase编号: 559296
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(Cc2c(nccc2)N)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccnc1N)C
• InChI: InChI=1S/C15H26N4O2/c1-18(5-6-20)7-13-9-19(10-14(13)11-21)8-12-3-2-4-17-15(12)16/h2-4,13-14,20-21H,5-11H2,1H3,(H2,16,17)/t13-,14-/m1/s1
• InChIKey: MPDKHFHCLWHHLP-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.0523686
• LogD (pH = 7.4): -3.3945677
• Log P: -1.1733544
• 摩尔折射率: 85.6208 cm^3
• 极化性: 32.54634 Å^3
• 极化表面积: 85.85 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: 3
• Log P: -1.11
• LOG S: 0.53
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7