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

• ChemBase ID: 199601
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(OC(C)C)cc1)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C22H32N2O2/c1-5-6-11-22-14-23-12-21(4,20(22)25)13-24(15-22)19(23)17-7-9-18(10-8-17)26-16(2)3/h7-10,16,19H,5-6,11-15H2,1-4H3/t19?,21-,22+
• InChIKey: RQAAQTLYYSJDDH-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255511
• PubChem CID: 1804057

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3215337
• LogD (pH = 7.4): 4.851721
• Log P: 4.865159
• Molar Refractivity: 104.4442 cm^3
• Polarizability: 41.412277 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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