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

• ChemBase ID: 185947
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccccc1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H36N2O3/c1-25-8-5-9-26(18-30-26)23(25)14-20-21(24(29)31-22(20)15-25)17-28-12-10-27(11-13-28)16-19-6-3-2-4-7-19/h2-4,6-7,20-23H,5,8-18H2,1H3/t20-,21?,22-,23?,25-,26?/m1/s1
• InChIKey: GYITWWJGOHLJSX-QPFZBUGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241857
• PubChem CID: 16396420

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4187534
• LogD (pH = 7.4): 2.1546519
• Log P: 3.3631208
• Molar Refractivity: 120.4964 cm^3
• Polarizability: 48.02483 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds