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

• ChemBase ID: 212602
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C21H32N2O4/c1-14(24)23-8-6-22(7-9-23)12-16-15-10-18-20(2,11-17(15)27-19(16)25)4-3-5-21(18)13-26-21/h15-18H,3-13H2,1-2H3/t15-,16?,17-,18?,20-,21?/m1/s1
• InChIKey: DWCCFNDVHQOIKI-IYLGVABLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268512
• PubChem CID: 16404555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0398216
• LogD (pH = 7.4): 0.5590769
• Log P: 0.8655421
• Molar Refractivity: 100.155 cm^3
• Polarizability: 39.983425 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds