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

• ChemBase ID: 212067
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cnccc1)C2)C(C)C)O)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2O)(CN(C1)C3c1cccnc1)C(C)C)C
• InChI: InChI=1S/C19H29N3O/c1-13(2)18-9-21-11-19(14(3)4,17(18)23)12-22(10-18)16(21)15-6-5-7-20-8-15/h5-8,13-14,16-17,23H,9-12H2,1-4H3/t16?,17?,18-,19+
• InChIKey: FWCHTEPUDNXTJZ-YHFFBGSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267977
• PubChem CID: 4839736

CALCULATED PROPERTIES

• Acid pKa: 14.137602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4405818
• LogD (pH = 7.4): 2.2135103
• Log P: 2.24169
• Molar Refractivity: 91.7694 cm^3
• Polarizability: 36.699852 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds