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

• ChemBase ID: 188978
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(OC(C)C)cc1)C(C)C)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C(C)C)C(C)C)C
• InChI: InChI=1S/C23H34N2O2/c1-15(2)22-11-24-13-23(16(3)4,21(22)26)14-25(12-22)20(24)18-7-9-19(10-8-18)27-17(5)6/h7-10,15-17,20H,11-14H2,1-6H3/t20?,22-,23+
• InChIKey: CZYOZNBVNIOGTG-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244888
• PubChem CID: 1426806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9364903
• LogD (pH = 7.4): 4.9410496
• Log P: 4.994629
• Molar Refractivity: 108.9404 cm^3
• Polarizability: 43.256695 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds