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

• ChemBase ID: 203216
• Molecular Formular: C32H39ClN2O2
• Molecular Mass: 519.11726
• Monoisotopic Mass: 518.27000618
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(C(c2ccc(cc2)Cl)c2ccccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C32H39ClN2O2/c1-22-7-6-14-32(2)20-29-26(19-28(22)32)27(31(36)37-29)21-34-15-17-35(18-16-34)30(23-8-4-3-5-9-23)24-10-12-25(33)13-11-24/h3-5,8-13,19,22,26-27,29-30H,6-7,14-18,20-21H2,1-2H3/t22-,26+,27?,29+,30?,32+/m0/s1
• InChIKey: GCGDEQDQFMMORL-UMSRLKDMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259126
• PubChem CID: 16400603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7216575
• LogD (pH = 7.4): 5.4823904
• Log P: 6.54624
• Molar Refractivity: 150.7183 cm^3
• Polarizability: 59.2836 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds