[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 313518
• Molecular Formular: C14H26N4O2
• Molecular Mass: 282.38184
• Monoisotopic Mass: 282.20557609
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1ncc[nH]1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H26N4O2/c1-17(5-6-20-2)7-12-8-18(9-13(12)11-19)10-14-15-3-4-16-14/h3-4,12-13,19H,5-11H2,1-2H3,(H,15,16)/t12-,13-/m1/s1
• InChIKey: KHHBNKIUNJHWMU-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-(1H-imidazol-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: 0.55
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: -1.82

JChem

• Molar Refractivity: 79.7968 cm^3
• Polarizability: 31.03767 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.618027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.239329
• LogD (pH = 7.4): -3.1017873
• Log P: -1.1233907