(3aR,8aR,9aR)-3-({[(4-fluorophenyl)methyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188255
• Molecular Formular: C22H28FNO2
• Molecular Mass: 357.4616232
• Monoisotopic Mass: 357.21040736
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCc1ccc(F)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccc(cc1)F)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C22H28FNO2/c1-14-4-3-9-22(2)11-20-17(10-19(14)22)18(21(25)26-20)13-24-12-15-5-7-16(23)8-6-15/h5-8,17-18,20,24H,3-4,9-13H2,1-2H3/t17-,18?,20-,22-/m1/s1
• InChIKey: RQMDDMBXJIFXNQ-FGKCWPKTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244165
• PubChem CID: 16397019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9415501
• LogD (pH = 7.4): 2.3271668
• Log P: 4.0268316
• Molar Refractivity: 100.2357 cm^3
• Polarizability: 39.30323 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds