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

• ChemBase编号: 398124
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1nc(c[nH]1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C14H26N4O2/c1-11-5-15-14(16-11)9-18-7-12(13(8-18)10-20)6-17(2)3-4-19/h5,12-13,19-20H,3-4,6-10H2,1-2H3,(H,15,16)/t12-,13-/m1/s1
• InChIKey: PJLWVFKSYWSBNN-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983162
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.8271
• LogD (pH = 7.4): -3.668888
• Log P: -1.635147
• 摩尔折射率: 79.6371 cm^3
• 极化性: 30.890734 Å^3
• 极化表面积: 75.62 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: -0.93
• LOG S: 0.54
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 7