(3aR,8aR,9aR)-3-{[(1-benzylpiperidin-4-yl)amino]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 211990
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNC1CCN(CC1)Cc1ccccc1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H38N2O3/c1-26-10-5-11-27(18-31-27)24(26)14-21-22(25(30)32-23(21)15-26)16-28-20-8-12-29(13-9-20)17-19-6-3-2-4-7-19/h2-4,6-7,20-24,28H,5,8-18H2,1H3/t21-,22?,23-,24?,26-,27?/m1/s1
• InChIKey: JVWNUKZYBNZUFV-SQOGIVKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[(1-benzylpiperidin-4-yl)amino]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[(1-benzylpiperidin-4-yl)amino]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164267900
• PubChem CID: 16404194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.026797
• LogD (pH = 7.4): 0.15803361
• Log P: 3.1597595
• Molar Refractivity: 124.6027 cm^3
• Polarizability: 49.867588 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds