(12R,19S)-12-ethyl-19-hydroxy-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(18),2,4,6-tetraene-9,17-dione

• ChemBase ID: 304100
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1ccc2c(c1)C1=CC(=O)N3CCC[C@](CCC(=O)N2)([C@]13O)CC
• Canonical SMILES: CC[C@@]12CCCN3[C@@]2(O)C(=CC3=O)c2ccccc2NC(=O)CC1
• InChI: InChI=1S/C19H22N2O3/c1-2-18-9-5-11-21-17(23)12-14(19(18,21)24)13-6-3-4-7-15(13)20-16(22)8-10-18/h3-4,6-7,12,24H,2,5,8-11H2,1H3,(H,20,22)/t18-,19-/m1/s1
• InChIKey: OXDBJKLQCGAPQX-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R,19S)-12-ethyl-19-hydroxy-8,16-diazatetracyclo[10.6.1.0^2,^7.0^1^6,^1^9]nonadeca-1(18),2,4,6-tetraene-9,17-dione
• IUPAC Traditional name: (12R,19S)-12-ethyl-19-hydroxy-8,16-diazatetracyclo[10.6.1.0^2,^7.0^1^6,^1^9]nonadeca-1(18),2,4,6-tetraene-9,17-dione
• Synonyms: Leuconolam

Database IDs

• CAS Number: 93710-27-1

CALCULATED PROPERTIES

• Acid pKa: 12.03404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.251639
• LogD (pH = 7.4): 2.2516294
• Log P: 2.2516394
• Molar Refractivity: 92.3078 cm^3
• Polarizability: 34.939835 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5