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

• ChemBase ID: 210956
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@]12(C(=O)[C@]3(CN(C(N(C2)C3)c2c(c(OC)ccc2)O)C1)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccc(c1O)OC)CC
• InChI: InChI=1S/C19H26N2O3/c1-4-18-9-20-11-19(5-2,17(18)23)12-21(10-18)16(20)13-7-6-8-14(24-3)15(13)22/h6-8,16,22H,4-5,9-12H2,1-3H3/t16?,18-,19+
• InChIKey: NODXYYBOFCJSPB-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266866
• PubChem CID: 4837208

CALCULATED PROPERTIES

• Acid pKa: 8.536516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.245024
• LogD (pH = 7.4): 3.248462
• Log P: 3.3436422
• Molar Refractivity: 92.6567 cm^3
• Polarizability: 36.483356 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds