(3aS,4aR,9aR)-3-{[(1-benzylpiperidin-4-yl)amino]methyl}-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 200564
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: [C@H]12C(C(=O)O[C@@H]2CC2=CCCC([C@]2(C1O)C)C)CNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNC1CCN(CC1)Cc1ccccc1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C27H38N2O3/c1-18-7-6-10-20-15-23-24(25(30)27(18,20)2)22(26(31)32-23)16-28-21-11-13-29(14-12-21)17-19-8-4-3-5-9-19/h3-5,8-10,18,21-25,28,30H,6-7,11-17H2,1-2H3/t18?,22?,23-,24-,25?,27-/m1/s1
• InChIKey: NILKEYZRQOIGIQ-QOUSLOHLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256474
• PubChem CID: 16399661

CALCULATED PROPERTIES

• Acid pKa: 14.307305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3817542
• LogD (pH = 7.4): -0.01189967
• Log P: 2.7653394
• Molar Refractivity: 127.1537 cm^3
• Polarizability: 50.28592 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds