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

• ChemBase ID: 188439
• Molecular Formular: C32H38N2O2
• Molecular Mass: 482.65632
• Monoisotopic Mass: 482.29332847
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C32H38N2O2/c1-23-10-9-15-32(2)21-29-26(20-28(23)32)27(31(35)36-29)22-33-16-18-34(19-17-33)30(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,10-14,20,26-27,29-30H,9,15-19,21-22H2,1-2H3/t26-,27?,29-,32-/m1/s1
• InChIKey: MFRKKZWZFLPJOP-DTYXYBFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244349
• PubChem CID: 16397091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.549149
• LogD (pH = 7.4): 4.2713876
• Log P: 5.536616
• Molar Refractivity: 146.7635 cm^3
• Polarizability: 57.222336 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds