N-[(3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 389585
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C19H24N4O2/c1-3-5-16-11-23(12-17(16)22-13(2)24)19(25)15-7-4-6-14(10-15)18-20-8-9-21-18/h4,6-10,16-17H,3,5,11-12H2,1-2H3,(H,20,21)(H,22,24)/t16-,17-/m1/s1
• InChIKey: KKVMBVWCEWRPNZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85175246
• LogD (pH = 7.4): 1.4875607
• Log P: 1.516064
• Molar Refractivity: 106.5648 cm^3
• Polarizability: 37.291553 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -2.33
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5