[(3aS,6aS)-2-[4-(piperidin-1-ylmethyl)benzoyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 445563
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H30N2O2/c24-16-21-10-4-5-19(21)14-23(15-21)20(25)18-8-6-17(7-9-18)13-22-11-2-1-3-12-22/h6-9,19,24H,1-5,10-16H2/t19-,21+/m1/s1
• InChIKey: OAZQJTBBTUUPQU-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[4-(piperidin-1-ylmethyl)benzoyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-[4-(piperidin-1-ylmethyl)benzoyl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[4-(1-piperidinylmethyl)benzoyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8952511
• LogD (pH = 7.4): 0.7231904
• Log P: 2.2768166
• Molar Refractivity: 101.0703 cm^3
• Polarizability: 38.896873 Å^3
• Polar Surface Area: 43.78 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: 1.16
• LOG S: -2.69
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4