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

• ChemBase ID: 212219
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)c1cc(c(cc1)OCC)OC)C2)CCC)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(c(c1)OC)OCC)CCC
• InChI: InChI=1S/C23H34N2O3/c1-5-10-22-13-24-15-23(11-6-2,21(22)26)16-25(14-22)20(24)17-8-9-18(28-7-3)19(12-17)27-4/h8-9,12,20H,5-7,10-11,13-16H2,1-4H3/t20?,22-,23+
• InChIKey: ZWUYTQQSDZFCQR-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268129
• PubChem CID: 4964419

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2245483
• LogD (pH = 7.4): 4.7233906
• Log P: 4.7354817
• Molar Refractivity: 111.0896 cm^3
• Polarizability: 43.922398 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds