[(3aS,6aS)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 441265
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H23NO3/c1-12-5-6-15-13(2)17(23-16(15)8-12)18(22)20-9-14-4-3-7-19(14,10-20)11-21/h5-6,8,14,21H,3-4,7,9-11H2,1-2H3/t14-,19+/m1/s1
• InChIKey: OVSPLVHTPVPLEM-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.591021
• LogD (pH = 7.4): 2.591021
• Log P: 2.591021
• Molar Refractivity: 89.1866 cm^3
• Polarizability: 34.965252 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.88
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2