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

• ChemBase ID: 192708
• Molecular Formular: C23H30FNO2
• Molecular Mass: 371.4882032
• Monoisotopic Mass: 371.22605743
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCCc1ccc(F)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1ccc(cc1)F)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H30FNO2/c1-15-4-3-10-23(2)13-21-18(12-20(15)23)19(22(26)27-21)14-25-11-9-16-5-7-17(24)8-6-16/h5-8,18-19,21,25H,3-4,9-14H2,1-2H3/t18-,19?,21-,23-/m1/s1
• InChIKey: OJQZAFPFLBEQDS-BHAPBFLFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248618
• PubChem CID: 16397900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1249945
• LogD (pH = 7.4): 2.1128488
• Log P: 4.3154926
• Molar Refractivity: 104.9907 cm^3
• Polarizability: 41.069984 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds