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

• ChemBase ID: 184540
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccccc1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C26H36N2O2/c1-19-7-6-10-26(2)16-24-21(15-23(19)26)22(25(29)30-24)18-28-13-11-27(12-14-28)17-20-8-4-3-5-9-20/h3-5,8-9,15,19,21-22,24H,6-7,10-14,16-18H2,1-2H3/t19-,21+,22?,24+,26+/m0/s1
• InChIKey: YPMLFSMYZFGFFZ-UXHNOFQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240450
• PubChem CID: 16396003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.202318
• LogD (pH = 7.4): 2.934858
• Log P: 4.157955
• Molar Refractivity: 121.6307 cm^3
• Polarizability: 47.838947 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds