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

• ChemBase ID: 201074
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ncccn1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C23H32N4O3/c1-15-5-3-6-16-13-18-19(20(28)23(15,16)2)17(21(29)30-18)14-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4,6-8,15,17-20,28H,3,5,9-14H2,1-2H3/t15?,17?,18-,19-,20?,23-/m1/s1
• InChIKey: BNFUIDSOFLPLAA-PQKGCSDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164256984
• PubChem CID: 16399779

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.038999327
• LogD (pH = 7.4): 1.6115675
• Log P: 1.8906235
• Molar Refractivity: 115.5436 cm^3
• Polarizability: 44.43427 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds