(3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 213272
• Molecular Formular: C26H32ClNO3
• Molecular Mass: 441.99018
• Monoisotopic Mass: 441.20707157
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CC=C(c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)C1=CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H32ClNO3/c1-25-9-2-10-26(16-30-26)23(25)13-20-21(24(29)31-22(20)14-25)15-28-11-7-18(8-12-28)17-3-5-19(27)6-4-17/h3-7,20-23H,2,8-16H2,1H3/t20-,21?,22-,23?,25-,26?/m1/s1
• InChIKey: QCNKAZWHIYYSCC-QPFZBUGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164269182
• PubChem CID: 16404964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5117047
• LogD (pH = 7.4): 3.2088008
• Log P: 4.5558233
• Molar Refractivity: 122.1201 cm^3
• Polarizability: 48.191742 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds