1-{12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}-3-hydroxypropan-2-one

• ChemBase ID: 189892
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCCC3N(CC(=O)CO)CC2
• Canonical SMILES: OCC(=O)CN1CCn2c3C1CCCc3c1c2ccc(c1)C1CCCCC1
• InChI: InChI=1S/C23H30N2O2/c26-15-18(27)14-24-11-12-25-21-10-9-17(16-5-2-1-3-6-16)13-20(21)19-7-4-8-22(24)23(19)25/h9-10,13,16,22,26H,1-8,11-12,14-15H2
• InChIKey: OHRHQPSAEIFRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}-3-hydroxypropan-2-one
• IUPAC Traditional name: 1-{12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}-3-hydroxypropan-2-one

Database IDs

• PubChem SID: 164245802
• PubChem CID: 3826869

CALCULATED PROPERTIES

• Acid pKa: 13.833884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9743528
• LogD (pH = 7.4): 4.0782013
• Log P: 4.0797
• Molar Refractivity: 108.2037 cm^3
• Polarizability: 42.965477 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds