(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 194088
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccc1)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C25H34N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h3-5,8-9,20-21,23H,6-7,10-17H2,1-2H3/t20-,21?,23-,25-/m1/s1
• InChIKey: LTZXTCGSLVIUMX-ZTHJLXDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164249998
• PubChem CID: 16398236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5468879
• LogD (pH = 7.4): 3.3175495
• Log P: 4.2809443
• Molar Refractivity: 117.25 cm^3
• Polarizability: 45.603817 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds