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

• ChemBase ID: 664287
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O/c1-4-10-24-11-9-21-20(24)14-23-12-18(19(13-23)22-16(3)25)17-7-5-15(2)6-8-17/h5-9,11,18-19H,4,10,12-14H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: XXSQYJKSVXNGTP-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.804029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4686093
• LogD (pH = 7.4): 1.8585181
• Log P: 2.068959
• Molar Refractivity: 100.5646 cm^3
• Polarizability: 38.841938 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6