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

• ChemBase ID: 206412
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCC(c2cnccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)c1cccnc1)C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C25H34N2O3/c1-24-7-3-8-25(16-29-25)22(24)12-19-20(23(28)30-21(19)13-24)15-27-10-5-17(6-11-27)18-4-2-9-26-14-18/h2,4,9,14,17,19-22H,3,5-8,10-13,15-16H2,1H3/t19-,20?,21-,22-,24-,25+/m1/s1
• InChIKey: TYNKFXJRFRLLEB-CDXUFGHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262322
• PubChem CID: 16401604

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.58228844
• LogD (pH = 7.4): 1.0371524
• Log P: 2.8450449
• Molar Refractivity: 114.4624 cm^3
• Polarizability: 45.523434 Å^3
• Polar Surface Area: 54.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds