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

• ChemBase ID: 211878
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ncccn1)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C23H30N4O2/c1-16-5-3-6-23(2)14-20-17(13-19(16)23)18(21(28)29-20)15-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4-5,7-8,13,17-18,20H,3,6,9-12,14-15H2,1-2H3/t17-,18?,20-,23-/m1/s1
• InChIKey: OIVSDSZMJGFJMJ-NOJOORHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267788
• PubChem CID: 16404126

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.44607094
• LogD (pH = 7.4): 2.1647272
• Log P: 2.6742983
• Molar Refractivity: 114.9769 cm^3
• Polarizability: 43.56206 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds