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

• ChemBase ID: 194438
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(cc1)O)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)O)C
• InChI: InChI=1S/C18H24N2O2/c1-3-8-18-11-19-9-17(2,16(18)22)10-20(12-18)15(19)13-4-6-14(21)7-5-13/h4-7,15,21H,3,8-12H2,1-2H3/t15?,17-,18+
• InChIKey: FIQQCOWPCWQACD-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250348
• PubChem CID: 752742

CALCULATED PROPERTIES

• Acid pKa: 9.468765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8855174
• LogD (pH = 7.4): 3.4808545
• Log P: 3.5013134
• Molar Refractivity: 86.1935 cm^3
• Polarizability: 33.965096 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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