(5s,7s)-5-butyl-2-(4-ethoxy-3-methoxyphenyl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 213276
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)OCC)OC)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(c(c1)OC)OCC)C
• InChI: InChI=1S/C22H32N2O3/c1-5-7-10-22-14-23-12-21(3,20(22)25)13-24(15-22)19(23)16-8-9-17(27-6-2)18(11-16)26-4/h8-9,11,19H,5-7,10,12-15H2,1-4H3/t19?,21-,22+
• InChIKey: UDPHJMAXNBLHHV-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269186
• PubChem CID: 4966947

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9744303
• LogD (pH = 7.4): 4.285089
• Log P: 4.290913
• Molar Refractivity: 106.4886 cm^3
• Polarizability: 42.07982 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds