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

• ChemBase ID: 212398
• Molecular Formular: C25H30Cl2N2O2
• Molecular Mass: 461.4239
• Monoisotopic Mass: 460.16843357
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(c(c1)Cl)Cl)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C25H30Cl2N2O2/c1-16-4-3-7-25(2)14-23-18(13-20(16)25)19(24(30)31-23)15-28-8-10-29(11-9-28)17-5-6-21(26)22(27)12-17/h4-6,12-13,18-19,23H,3,7-11,14-15H2,1-2H3/t18-,19?,23-,25-/m1/s1
• InChIKey: MADVJTISXVRJQY-DBBLGDKESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268308
• PubChem CID: 16404435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5653808
• LogD (pH = 7.4): 4.337486
• Log P: 5.127112
• Molar Refractivity: 127.9762 cm^3
• Polarizability: 49.106815 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