2-hydroxy-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 669356
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: c1(n(cnc1)C)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cncn1C
• InChI: InChI=1S/C14H24N4O2/c1-10(2)12-6-18(5-11-4-15-9-17(11)3)7-13(12)16-14(20)8-19/h4,9-10,12-13,19H,5-8H2,1-3H3,(H,16,20)/t12-,13+/m1/s1
• InChIKey: QIJUQIVKWDLEPJ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-hydroxy-N-[(3R,4S)-4-isopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]acetamide
• Synonyms: 2-hydroxy-N-{(3R*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8210685
• LogD (pH = 7.4): -1.2588058
• Log P: -0.69642234
• Molar Refractivity: 77.5581 cm^3
• Polarizability: 29.957508 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.75
• LOG S: -1.92
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5