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

• ChemBase ID: 730399
• Molecular Formular: C18H24ClNO2
• Molecular Mass: 321.84166
• Monoisotopic Mass: 321.14955669
• SMILES: N1(C[C@]2([C@@H](C1)CCC2)CO)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClNO2/c19-16-8-6-14(7-9-16)3-1-5-17(22)20-11-15-4-2-10-18(15,12-20)13-21/h6-9,15,21H,1-5,10-13H2/t15-,18+/m1/s1
• InChIKey: AWMQGUMTZUYINB-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9584007
• LogD (pH = 7.4): 2.9584012
• Log P: 2.9584012
• Molar Refractivity: 88.4438 cm^3
• Polarizability: 34.661026 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -4.23
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5