(3aR,8aR,9aR)-8a-methyl-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 212471
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ncccn1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C23H32N4O3/c1-22-4-2-5-23(15-29-23)19(22)12-16-17(20(28)30-18(16)13-22)14-26-8-10-27(11-9-26)21-24-6-3-7-25-21/h3,6-7,16-19H,2,4-5,8-15H2,1H3/t16-,17?,18-,19?,22-,23?/m1/s1
• InChIKey: BUWIFPKVTZBSPO-CPNIFHAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268381
• PubChem CID: 16404479

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.09916793
• LogD (pH = 7.4): 1.80595
• Log P: 2.2850437
• Molar Refractivity: 112.9926 cm^3
• Polarizability: 44.02719 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds