1-[(5S,7R)-6-hydroxy-5,7-diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]butane-1,2,3,4-tetrol

• ChemBase ID: 219817
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: [C@@]12([C@@H]([C@@]3(CN(C(N(C3)C2)C(C(C(O)CO)O)O)C1)c1ccccc1)O)c1ccccc1
• Canonical SMILES: OCC(C(C(C1N2C[C@@]3(CN1C[C@](C2)([C@@H]3O)c1ccccc1)c1ccccc1)O)O)O
• InChI: InChI=1S/C24H30N2O5/c27-11-18(28)19(29)20(30)21-25-12-23(16-7-3-1-4-8-16)13-26(21)15-24(14-25,22(23)31)17-9-5-2-6-10-17/h1-10,18-22,27-31H,11-15H2/t18?,19?,20?,21?,22-,23-,24+
• InChIKey: PDBMBNXYDCIZDC-QTRSVPFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5S,7R)-6-hydroxy-5,7-diphenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]butane-1,2,3,4-tetrol
• IUPAC Traditional name: 1-[(1r,5R,6s,7S)-6-hydroxy-5,7-diphenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]butane-1,2,3,4-tetrol

Database IDs

• PubChem SID: 164275727
• PubChem CID: 17571703

CALCULATED PROPERTIES

• Acid pKa: 12.674485
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.40962145
• LogD (pH = 7.4): -0.04901124
• Log P: -0.041785132
• Molar Refractivity: 115.3843 cm^3
• Polarizability: 45.83153 Å^3
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds