(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 201351
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C20H32N2O2/c1-14-5-4-6-20(2)12-18-15(11-17(14)20)16(19(23)24-18)13-22-9-7-21(3)8-10-22/h15-16,18H,4-13H2,1-3H3/t15-,16?,18-,20-/m1/s1
• InChIKey: ZUKCIQSRUJAJJS-IFZLGHBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164257261
• PubChem CID: 16399835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5840945
• LogD (pH = 7.4): 1.1425874
• Log P: 2.3898242
• Molar Refractivity: 96.7515 cm^3
• Polarizability: 38.228363 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds