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

• ChemBase编号: 747170
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)CC)Cc1nc(c[nH]1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1[nH]cc(n1)C)CC
• InChI: InChI=1S/C15H28N4O2/c1-3-18(4-5-20)7-13-8-19(9-14(13)11-21)10-15-16-6-12(2)17-15/h6,13-14,20-21H,3-5,7-11H2,1-2H3,(H,16,17)/t13-,14-/m1/s1
• InChIKey: HFMNUNKZIQDBLU-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983158
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.510002
• LogD (pH = 7.4): -3.5683384
• Log P: -1.278339
• 摩尔折射率: 84.3857 cm^3
• 极化性: 32.72968 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: 0.13
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 8