(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one

• ChemBase ID: 191343
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: n12c3c(c4c2cccc4)CCN2[C@@H]3[C@@](CC1=O)(CCC2)CC
• Canonical SMILES: CC[C@@]12CCCN3[C@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1
• InChI: InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m0/s1
• InChIKey: WYJAPUKIYAZSEM-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^2,^7.0^8,^1^8.0^1^5,^1^9]nonadeca-2,4,6,8(18)-tetraen-17-one
• IUPAC Traditional name: (15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^2,^7.0^8,^1^8.0^1^5,^1^9]nonadeca-2,4,6,8(18)-tetraen-17-one

Database IDs

• PubChem SID: 164247253
• PubChem CID: 92112

CALCULATED PROPERTIES

• Acid pKa: 19.247366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6224711
• LogD (pH = 7.4): 2.6768434
• Log P: 2.7384515
• Molar Refractivity: 87.0502 cm^3
• Polarizability: 35.143967 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds