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

• ChemBase ID: 194502
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(cc1)OC)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H26N2O2/c1-4-9-19-12-20-10-18(2,17(19)22)11-21(13-19)16(20)14-5-7-15(23-3)8-6-14/h5-8,16H,4,9-13H2,1-3H3/t16?,18-,19+
• InChIKey: YKEOPPJEHCPWSI-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250412
• PubChem CID: 752739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0411978
• LogD (pH = 7.4): 3.6309154
• 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

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds