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

• ChemBase ID: 203030
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2)Cc1ccccc1
• InChI: InChI=1S/C23H31NO3/c1-22-9-6-10-23(15-26-23)20(22)11-17-18(21(25)27-19(17)12-22)14-24(2)13-16-7-4-3-5-8-16/h3-5,7-8,17-20H,6,9-15H2,1-2H3/t17-,18?,19-,20-,22-,23?/m1/s1
• InChIKey: QLVBIAQQOPHQOC-HIJAPREFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258940
• PubChem CID: 16400494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23641524
• LogD (pH = 7.4): 1.739572
• Log P: 3.5160012
• Molar Refractivity: 104.4463 cm^3
• Polarizability: 41.700893 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds