N-[(3S,4R)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 350662
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O2/c1-4-5-16-12-23(13-19(16)22-15(2)25)14-20-21-10-11-24(20)17-6-8-18(26-3)9-7-17/h6-11,16,19H,4-5,12-14H2,1-3H3,(H,22,25)/t16-,19-/m1/s1
• InChIKey: LDGDSKITWMSDDV-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.661878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30514446
• LogD (pH = 7.4): 1.7310185
• Log P: 1.9318278
• Molar Refractivity: 111.9179 cm^3
• Polarizability: 40.34947 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.32