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

• ChemBase ID: 194130
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1cc(c(cc1)O)O)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(c(c1)O)O)C
• InChI: InChI=1S/C18H24N2O3/c1-3-6-18-10-19-8-17(2,16(18)23)9-20(11-18)15(19)12-4-5-13(21)14(22)7-12/h4-5,7,15,21-22H,3,6,8-11H2,1-2H3/t15?,17-,18+
• InChIKey: FGCFPQWRBDNSNX-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250040
• PubChem CID: 3569392

CALCULATED PROPERTIES

• Acid pKa: 9.205938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9523144
• LogD (pH = 7.4): 3.1869044
• Log P: 3.1977482
• Molar Refractivity: 88.1744 cm^3
• Polarizability: 34.57108 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds