4-[(2S)-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 831767
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(n(cnc1)C(C)C)CN1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cncn1C(C)C)N1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-13(2)20-12-17-10-14(20)11-19-5-3-4-15(19)16(21)18-6-8-22-9-7-18/h10,12-13,15H,3-9,11H2,1-2H3/t15-/m0/s1
• InChIKey: BMKFFHMQCTYTTB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-[(3-isopropylimidazol-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-{1-[(1-isopropyl-1H-imidazol-5-yl)methyl]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5063758
• LogD (pH = 7.4): 0.024589967
• Log P: 0.23087886
• Molar Refractivity: 85.5581 cm^3
• Polarizability: 32.980324 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.24
• LOG S: -2.54
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4