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

• ChemBase ID: 185455
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C3)C2)c2c(O)cccc2)C1)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccccc1O
• InChI: InChI=1S/C16H20N2O2/c1-15-7-17-9-16(2,14(15)20)10-18(8-15)13(17)11-5-3-4-6-12(11)19/h3-6,13,19H,7-10H2,1-2H3/t13?,15-,16+
• InChIKey: SGFFLFVMSJCBFH-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241365
• PubChem CID: 586551

CALCULATED PROPERTIES

• Acid pKa: 8.09588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4694002
• LogD (pH = 7.4): 2.445475
• Log P: 2.4133303
• Molar Refractivity: 76.9915 cm^3
• Polarizability: 30.280445 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds