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

• ChemBase ID: 222550
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1cnccc1)C2)C)O)c1ccccc1
• Canonical SMILES: OC1[C@]2(C)CN3C[C@]1(CN(C2)C3c1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-19-11-22-13-20(18(19)24,16-7-3-2-4-8-16)14-23(12-19)17(22)15-6-5-9-21-10-15/h2-10,17-18,24H,11-14H2,1H3/t17?,18?,19-,20+
• InChIKey: POFWTFIVGVKMEN-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278460
• PubChem CID: 42649032

CALCULATED PROPERTIES

• Acid pKa: 14.064915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.486787
• LogD (pH = 7.4): 1.9033148
• Log P: 1.9123185
• Molar Refractivity: 93.5652 cm^3
• Polarizability: 37.010586 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds