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

• ChemBase ID: 211935
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)c1cc(c(cc1)OCC)OC)C2)C)C
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
• InChI: InChI=1S/C19H26N2O3/c1-5-24-14-7-6-13(8-15(14)23-4)16-20-9-18(2)10-21(16)12-19(3,11-20)17(18)22/h6-8,16H,5,9-12H2,1-4H3/t16?,18-,19+
• InChIKey: HUWNYBWHRODTTA-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267845
• PubChem CID: 4839457

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.725418
• LogD (pH = 7.4): 2.9533682
• Log P: 2.957207
• Molar Refractivity: 92.6856 cm^3
• Polarizability: 36.554493 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds