(3aR,8aR,9aR)-3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188093
• Molecular Formular: C26H35ClN2O2
• Molecular Mass: 443.0213
• Monoisotopic Mass: 442.23870605
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cc(Cl)ccc1C)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C26H35ClN2O2/c1-17-5-4-8-26(3)15-24-20(14-22(17)26)21(25(30)31-24)16-28-9-11-29(12-10-28)23-13-19(27)7-6-18(23)2/h6-7,13,20-21,24H,4-5,8-12,14-16H2,1-3H3/t20-,21?,24-,26-/m1/s1
• InChIKey: YAENZRSZELRANI-XAQHNUDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244003
• PubChem CID: 16396966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7830977
• LogD (pH = 7.4): 4.5570526
• Log P: 5.3984103
• Molar Refractivity: 127.096 cm^3
• Polarizability: 49.21624 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds