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

• ChemBase ID: 187972
• Molecular Formular: C22H36N2O3
• Molecular Mass: 376.53284
• Monoisotopic Mass: 376.27259302
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN1CCCCC1)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C22H36N2O3/c1-21-6-5-7-22(15-26-22)19(21)12-16-17(20(25)27-18(16)13-21)14-23-8-11-24-9-3-2-4-10-24/h16-19,23H,2-15H2,1H3/t16-,17?,18-,19?,21-,22+/m1/s1
• InChIKey: GNGIVEBRQHHLDI-SSTXCNGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243882
• PubChem CID: 16396926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.137064
• LogD (pH = 7.4): 0.03558414
• Log P: 2.2774909
• Molar Refractivity: 104.7001 cm^3
• Polarizability: 42.11556 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