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

• ChemBase ID: 211923
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(cc1)OC)C2)CC)C
• Canonical SMILES: COc1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C18H24N2O2/c1-4-18-11-19-9-17(2,16(18)21)10-20(12-18)15(19)13-5-7-14(22-3)8-6-13/h5-8,15H,4,9-12H2,1-3H3/t15?,17-,18+
• InChIKey: JIHIKJGVHRJZQS-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267833
• PubChem CID: 4839426

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6092687
• LogD (pH = 7.4): 3.1869562
• Log P: 3.2026389
• Molar Refractivity: 86.0748 cm^3
• Polarizability: 34.037514 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds