1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethan-1-one

• ChemBase ID: 640790
• Molecular Formular: C16H19Cl2NO3
• Molecular Mass: 344.23296
• Monoisotopic Mass: 343.07419883
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H19Cl2NO3/c17-12-3-4-14(13(18)6-12)22-8-15(21)19-7-11-2-1-5-16(11,9-19)10-20/h3-4,6,11,20H,1-2,5,7-10H2/t11-,16+/m1/s1
• InChIKey: VZVCPMVLNPBLBY-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
• Synonyms: [(3aS*,6aS*)-2-[(2,4-dichlorophenoxy)acetyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3558724
• LogD (pH = 7.4): 2.3558724
• Log P: 2.3558724
• Molar Refractivity: 85.2868 cm^3
• Polarizability: 33.62361 Å^3
• Polar Surface Area: 49.77 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: 2.51
• LOG S: -3.85
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4