(3aS,4aR,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 198780
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccccc1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C26H36N2O3/c1-18-7-6-10-20-15-22-23(24(29)26(18,20)2)21(25(30)31-22)17-28-13-11-27(12-14-28)16-19-8-4-3-5-9-19/h3-5,8-10,18,21-24,29H,6-7,11-17H2,1-2H3/t18?,21?,22-,23-,24?,26-/m1/s1
• InChIKey: WRMKBSBJQCLVBI-OLZIFSCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4aR,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aS,4aR,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164254690
• PubChem CID: 16399250

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18052593
• LogD (pH = 7.4): 1.9470896
• Log P: 2.9687006
• Molar Refractivity: 123.0474 cm^3
• Polarizability: 48.442474 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds