(1R,9R)-11-[3-(cyclohexyloxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 196182
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COC2CCCCC2)O)cccc1=O
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COC1CCCCC1
• InChI: InChI=1S/C20H30N2O3/c23-17(14-25-18-5-2-1-3-6-18)13-21-10-15-9-16(12-21)19-7-4-8-20(24)22(19)11-15/h4,7-8,15-18,23H,1-3,5-6,9-14H2
• InChIKey: DXUPJBKWHBRLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[3-(cyclohexyloxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-[3-(cyclohexyloxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164252092
• PubChem CID: 16398730

CALCULATED PROPERTIES

• Acid pKa: 14.097462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7463385
• LogD (pH = 7.4): -0.020765312
• Log P: 1.2251544
• Molar Refractivity: 100.2432 cm^3
• Polarizability: 38.21594 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds