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

• ChemBase ID: 213675
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(cc1)O)C)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C
• InChI: InChI=1S/C21H22N2O2/c1-20-11-22-13-21(19(20)25,16-5-3-2-4-6-16)14-23(12-20)18(22)15-7-9-17(24)10-8-15/h2-10,18,24H,11-14H2,1H3/t18?,20-,21+
• InChIKey: JQANBCNVSXBLLQ-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269585
• PubChem CID: 4868735

CALCULATED PROPERTIES

• Acid pKa: 9.468773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1144068
• LogD (pH = 7.4): 3.7247188
• Log P: 3.74598
• Molar Refractivity: 97.0865 cm^3
• Polarizability: 38.041225 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds