1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 793503
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)Cn2c(ncc2)c2ccccc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c23-14-19-8-4-7-16(19)11-22(13-19)17(24)12-21-10-9-20-18(21)15-5-2-1-3-6-15/h1-3,5-6,9-10,16,23H,4,7-8,11-14H2/t16-,19+/m1/s1
• InChIKey: BLYKAJOJLZNZHC-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(2-phenylimidazol-1-yl)ethanone
• Synonyms: [(3aS*,6aS*)-2-[(2-phenyl-1H-imidazol-1-yl)acetyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8730732
• LogD (pH = 7.4): 1.4167466
• Log P: 1.4354305
• Molar Refractivity: 102.1671 cm^3
• Polarizability: 36.1903 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.72
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4