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

• ChemBase ID: 207985
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cnccc1)C2)CCC)O)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1cccnc1)CCC
• InChI: InChI=1S/C19H29N3O/c1-3-7-18-11-21-13-19(8-4-2,17(18)23)14-22(12-18)16(21)15-6-5-9-20-10-15/h5-6,9-10,16-17,23H,3-4,7-8,11-14H2,1-2H3/t16?,17?,18-,19+
• InChIKey: AVNLNZNCTVALOW-YHFFBGSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263895
• PubChem CID: 1782085

CALCULATED PROPERTIES

• Acid pKa: 14.15273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0066257
• LogD (pH = 7.4): 2.5430706
• Log P: 2.5567892
• Molar Refractivity: 91.8742 cm^3
• Polarizability: 36.699852 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds