[(3aS,6aS)-2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 350570
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H28N2O3/c22-14-19-7-1-3-16(19)11-21(13-19)18(23)15-5-8-20(9-6-15)12-17-4-2-10-24-17/h2,4,10,15-16,22H,1,3,5-9,11-14H2/t16-,19+/m1/s1
• InChIKey: JKJKQHCOHWZJRK-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7669665
• LogD (pH = 7.4): 0.00681085
• Log P: 0.90222496
• Molar Refractivity: 92.4449 cm^3
• Polarizability: 35.989956 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.57
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4