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

• ChemBase ID: 747170
• Molecular Formular: C15H28N4O2
• Molecular Mass: 296.40842
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methyl})amino]ethanol
• Synonyms: 2-[ethyl({(3S*,4R*)-4-(hydroxymethyl)-1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.510002
• LogD (pH = 7.4): -3.5683384
• Log P: -1.278339
• Molar Refractivity: 84.3857 cm^3
• Polarizability: 32.72968 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.57
• LOG S: 0.13
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 8