N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 616942
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C20H28N4O2/c1-4-10-24-11-9-21-20(24)14-23-12-18(19(13-23)22-15(2)25)16-5-7-17(26-3)8-6-16/h5-9,11,18-19H,4,10,12-14H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: UAOACPNGZXCAAC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.554393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.052052207
• LogD (pH = 7.4): 1.2410777
• Log P: 1.3978664
• Molar Refractivity: 101.9866 cm^3
• Polarizability: 39.590492 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7