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

• ChemBase ID: 695026
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: C(=O)([C@H]1N(Cc2n(ccn2)CCOC)CCC1)N1CCOCC1
• Canonical SMILES: COCCn1ccnc1CN1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N4O3/c1-22-10-7-18-6-4-17-15(18)13-20-5-2-3-14(20)16(21)19-8-11-23-12-9-19/h4,6,14H,2-3,5,7-13H2,1H3/t14-/m0/s1
• InChIKey: WWHUSIJQJJBKTA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3345823
• LogD (pH = 7.4): -0.47532406
• Log P: -0.4363143
• Molar Refractivity: 86.8837 cm^3
• Polarizability: 33.697334 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.11
• LOG S: -2.77
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6