(3aR,8aR,9aR)-5,8a-dimethyl-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase ID: 212824
• Molecular Formular: C25H34N4O6
• Molecular Mass: 486.56066
• Monoisotopic Mass: 486.24783483
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCN(c2ncccn2)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ncccn1)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H32N4O2.C2H2O4/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;3-1(4)2(5)6/h4,7-8,17-18,20H,3,5-6,9-15H2,1-2H3;(H,3,4)(H,5,6)/t17-,18?,20-,23-;/m1./s1
• InChIKey: XAPJQBYBVZVYJJ-BVMSRNPISA-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,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC Traditional name: (3aR,8aR,9aR)-5,8a-dimethyl-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

Database IDs

• PubChem SID: 164268734
• PubChem CID: 52994175

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.80661654
• LogD (pH = 7.4): 2.5256398
• Log P: 3.0362198
• Molar Refractivity: 113.8603 cm^3
• Polarizability: 43.804016 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds