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

• ChemBase ID: 188340
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C20H32N2O3/c1-19-4-3-5-20(13-24-20)17(19)10-14-15(18(23)25-16(14)11-19)12-22-8-6-21(2)7-9-22/h14-17H,3-13H2,1-2H3/t14-,15?,16-,17?,19-,20+/m1/s1
• InChIKey: RDVWTAVXWLTMGB-BODLZZQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244250
• PubChem CID: 16397052

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3069197
• LogD (pH = 7.4): 0.4285799
• Log P: 1.6386478
• Molar Refractivity: 95.8838 cm^3
• Polarizability: 38.43541 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds