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

• ChemBase ID: 387908
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCn1c(ncc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C20H26N4O3/c1-14-21-9-11-23(14)10-8-20(26)24-12-18(19(13-24)22-15(2)25)16-4-6-17(27-3)7-5-16/h4-7,9,11,18-19H,8,10,12-13H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: VZBYXPJSSSQWLA-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0300269
• LogD (pH = 7.4): -0.26127127
• Log P: -0.017556923
• Molar Refractivity: 101.6846 cm^3
• Polarizability: 39.293846 Å^3
• Polar Surface Area: 76.46 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: 0.69
• LOG S: -2.49
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6