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

• ChemBase ID: 185941
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccn1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C24H33N3O3/c1-23-6-4-7-24(16-29-24)20(23)13-17-18(22(28)30-19(17)14-23)15-26-9-11-27(12-10-26)21-5-2-3-8-25-21/h2-3,5,8,17-20H,4,6-7,9-16H2,1H3/t17-,18?,19-,20?,23-,24?/m1/s1
• InChIKey: RZVAWRGRSLEWCO-YLPQPSETSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241851
• PubChem CID: 16396419

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.32126024
• LogD (pH = 7.4): 2.2488544
• Log P: 2.906553
• Molar Refractivity: 114.5389 cm^3
• Polarizability: 44.904236 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds