(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 211053
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ncccn1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C23H32N4O2/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/h4,7-8,17-20H,1,3,5-6,9-15H2,2H3/t17-,18?,19?,20-,23-/m1/s1
• InChIKey: XYKSVNDXUQWESH-GGPJSNFESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266963
• PubChem CID: 16403631

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9264596
• LogD (pH = 7.4): 2.6405222
• Log P: 3.1378114
• Molar Refractivity: 113.0544 cm^3
• Polarizability: 43.804016 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