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

• ChemBase编号: 623365
• 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)Cc1cnccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccnc1)C
• InChI: InChI=1S/C15H25N3O2/c1-17(5-6-19)9-14-10-18(11-15(14)12-20)8-13-3-2-4-16-7-13/h2-4,7,14-15,19-20H,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: LYRMULKQHMTLHC-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.868059
• LogD (pH = 7.4): -3.213898
• Log P: -0.938886
• 摩尔折射率: 80.6069 cm^3
• 极化性: 31.40348 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