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

• ChemBase ID: 202337
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C24H32N2O5/c1-23-5-3-6-24(15-30-24)20(23)12-16-17(22(28)31-19(16)13-23)14-25-7-9-26(10-8-25)21(27)18-4-2-11-29-18/h2,4,11,16-17,19-20H,3,5-10,12-15H2,1H3/t16-,17?,19-,20-,23-,24?/m1/s1
• InChIKey: MHISSMBNWCQCTD-PMDYAYQVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258247
• PubChem CID: 16400100

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2909962
• LogD (pH = 7.4): 1.6403825
• Log P: 1.7799631
• Molar Refractivity: 113.2164 cm^3
• Polarizability: 44.414284 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds