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

• ChemBase ID: 213109
• Molecular Formular: C25H38N2O2
• Molecular Mass: 398.58142
• Monoisotopic Mass: 398.29332847
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C1CCCCC1)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C25H38N2O2/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/h7,15,19-21,23H,3-6,8-14,16-17H2,1-2H3/t20-,21?,23-,25-/m1/s1
• InChIKey: DUGACSPHBUDFSB-ZTHJLXDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269019
• PubChem CID: 16404859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48396745
• LogD (pH = 7.4): 1.8869774
• Log P: 3.827173
• Molar Refractivity: 118.8823 cm^3
• Polarizability: 46.47537 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