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

• ChemBase ID: 199235
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(cc1)CC)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)CC)C
• InChI: InChI=1S/C21H30N2O/c1-4-6-11-21-14-22-12-20(3,19(21)24)13-23(15-21)18(22)17-9-7-16(5-2)8-10-17/h7-10,18H,4-6,11-15H2,1-3H3/t18?,20-,21+
• InChIKey: RRXBWDQPCQYJQG-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255145
• PubChem CID: 1754724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.37537
• LogD (pH = 7.4): 5.176867
• Log P: 5.2074375
• Molar Refractivity: 98.4558 cm^3
• Polarizability: 38.83431 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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