N-[(3S,4R)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 481271
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(cnc1)CC)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cncn1CC
• InChI: InChI=1S/C19H26N4O2/c1-4-23-13-20-9-16(23)10-22-11-18(19(12-22)21-14(2)24)15-5-7-17(25-3)8-6-15/h5-9,13,18-19H,4,10-12H2,1-3H3,(H,21,24)/t18-,19+/m0/s1
• InChIKey: UTCNOWIEXKPACW-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(3-ethylimidazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.502426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4125191
• LogD (pH = 7.4): 0.16681856
• Log P: 0.72217864
• Molar Refractivity: 98.0131 cm^3
• Polarizability: 37.748447 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.27
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6