(3aS,5aS,9bS)-3-[(4-benzylpiperazin-1-yl)methyl]-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185918
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CCN(Cc2ccccc2)CC1)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCN(CC1)Cc1ccccc1)CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C26H32N2O3/c1-18-22(29)9-11-26(2)10-8-20-21(25(30)31-24(20)23(18)26)17-28-14-12-27(13-15-28)16-19-6-4-3-5-7-19/h3-7,9,11,20-21,24H,8,10,12-17H2,1-2H3/t20-,21?,24-,26-/m0/s1
• InChIKey: ZCYXRKNXQNMCGQ-WAZUDGCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aS,9bS)-3-[(4-benzylpiperazin-1-yl)methyl]-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: (3aS,5aS,9bS)-3-[(4-benzylpiperazin-1-yl)methyl]-5a,9-dimethyl-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

Database IDs

• PubChem SID: 164241828
• PubChem CID: 16396409

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89074296
• LogD (pH = 7.4): 2.6636095
• Log P: 3.6007447
• Molar Refractivity: 122.9966 cm^3
• Polarizability: 47.65484 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds