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

• ChemBase ID: 206121
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H]([C@]3(OC3)CCC1)C2)C)CNCc1ccncc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccncc1)C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C21H28N2O3/c1-20-5-2-6-21(13-25-21)18(20)9-15-16(19(24)26-17(15)10-20)12-23-11-14-3-7-22-8-4-14/h3-4,7-8,15-18,23H,2,5-6,9-13H2,1H3/t15-,16?,17-,18-,20-,21+/m1/s1
• InChIKey: GSJFJISMQUTKQT-NHXVDCINSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262031
• PubChem CID: 16401528

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1293187
• LogD (pH = 7.4): 0.33426255
• Log P: 1.9152809
• Molar Refractivity: 96.9947 cm^3
• Polarizability: 38.961975 Å^3
• Polar Surface Area: 63.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds