(5s,7s)-2-(2,4-dihydroxyphenyl)-5-methyl-7-(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 222292
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c(cc(cc1)O)O)C2)C)C(C)C
• Canonical SMILES: Oc1ccc(c(c1)O)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C(C)C)C
• InChI: InChI=1S/C18H24N2O3/c1-11(2)18-9-19-7-17(3,16(18)23)8-20(10-18)15(19)13-5-4-12(21)6-14(13)22/h4-6,11,15,21-22H,7-10H2,1-3H3/t15?,17-,18+
• InChIKey: RSJGFCQRSTVZCF-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278202
• PubChem CID: 39377901

CALCULATED PROPERTIES

• Acid pKa: 8.110489
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9246771
• LogD (pH = 7.4): 2.8832972
• Log P: 2.8533556
• Molar Refractivity: 88.122 cm^3
• Polarizability: 34.569935 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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