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

• ChemBase ID: 188699
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(OC(C)C)cc1)C2)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)OC(C)C)CC
• InChI: InChI=1S/C21H30N2O2/c1-5-20-11-22-13-21(6-2,19(20)24)14-23(12-20)18(22)16-7-9-17(10-8-16)25-15(3)4/h7-10,15,18H,5-6,11-14H2,1-4H3/t18?,20-,21+
• InChIKey: OUDJMKBDPDISNS-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244609
• PubChem CID: 705394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6897128
• LogD (pH = 7.4): 4.3972745
• Log P: 4.4205904
• Molar Refractivity: 99.8432 cm^3
• Polarizability: 39.56808 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