(5s,7s)-2-(4-aminophenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 221962
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: [C@]12(C([C@@]3(CN(C2)C(N(C1)C3)c1ccc(N)cc1)C)O)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3O)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O/c1-20-11-23-13-21(19(20)25,16-5-3-2-4-6-16)14-24(12-20)18(23)15-7-9-17(22)10-8-15/h2-10,18-19,25H,11-14,22H2,1H3/t18?,19?,20-,21+
• InChIKey: SSVKAYHLFMWEMN-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-aminophenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1R,5S,7R)-2-(4-aminophenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164277872
• PubChem CID: 42648931

CALCULATED PROPERTIES

• Acid pKa: 14.064915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3609325
• LogD (pH = 7.4): 2.2611096
• Log P: 2.301065
• Molar Refractivity: 100.4225 cm^3
• Polarizability: 39.0583 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds