(3aR,8aR,9aR)-3-({[(4-fluorophenyl)methyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 212422
• Molecular Formular: C22H28FNO3
• Molecular Mass: 373.4610232
• Monoisotopic Mass: 373.20532198
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C3(OC3)CCC1)C2)C)CNCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C22H28FNO3/c1-21-7-2-8-22(13-26-22)19(21)9-16-17(20(25)27-18(16)10-21)12-24-11-14-3-5-15(23)6-4-14/h3-6,16-19,24H,2,7-13H2,1H3/t16-,17?,18-,19?,21-,22?/m1/s1
• InChIKey: JHLRTSHNUXYPOF-YFUYKQCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[(4-fluorophenyl)methyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[(4-fluorophenyl)methyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164268332
• PubChem CID: 16404448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19023004
• LogD (pH = 7.4): 1.5755384
• Log P: 3.2756553
• Molar Refractivity: 99.368 cm^3
• Polarizability: 39.52759 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds