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

• ChemBase ID: 187599
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)c1ccc(cc1)OC)C2)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)OC)CC
• InChI: InChI=1S/C19H26N2O2/c1-4-18-10-20-12-19(5-2,17(18)22)13-21(11-18)16(20)14-6-8-15(23-3)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3/t16?,18-,19+
• InChIKey: XFOIKPJYEBNGRH-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243509
• PubChem CID: 701475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9122074
• LogD (pH = 7.4): 3.6236255
• Log P: 3.6472075
• Molar Refractivity: 90.6758 cm^3
• Polarizability: 35.880825 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds