(5s,7s)-2-phenyl-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 188662
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: [C@]12(C([C@@]3(CN(C2)C(N(C1)C3)c1ccccc1)C(C)C)O)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccccc1)C(C)C)C
• InChI: InChI=1S/C20H30N2O/c1-14(2)19-10-21-12-20(15(3)4,18(19)23)13-22(11-19)17(21)16-8-6-5-7-9-16/h5-9,14-15,17-18,23H,10-13H2,1-4H3/t17?,18?,19-,20+
• InChIKey: UNSVBIQMIGGMDJ-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-phenyl-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (5s,7s)-5,7-diisopropyl-2-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164244572
• PubChem CID: 904602

CALCULATED PROPERTIES

• Acid pKa: 14.137602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0562994
• LogD (pH = 7.4): 3.3434572
• Log P: 3.4593625
• Molar Refractivity: 93.9263 cm^3
• Polarizability: 37.619328 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds