(12S)-13-acetyl-5-(propan-2-yl)-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione

• ChemBase ID: 186565
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N12C(=O)[C@@H](N(C(=O)C)CC2)CCCC(=O)c2c1ccc(c2)C(C)C
• Canonical SMILES: CC(c1ccc2c(c1)C(=O)CCC[C@H]1C(=O)N2CCN1C(=O)C)C
• InChI: InChI=1S/C19H24N2O3/c1-12(2)14-7-8-16-15(11-14)18(23)6-4-5-17-19(24)21(16)10-9-20(17)13(3)22/h7-8,11-12,17H,4-6,9-10H2,1-3H3/t17-/m0/s1
• InChIKey: PKDZTOKRURWZRV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-13-acetyl-5-(propan-2-yl)-1,13-diazatricyclo[10.3.1.0^2,^7]hexadeca-2(7),3,5-triene-8,16-dione
• IUPAC Traditional name: (12S)-13-acetyl-5-isopropyl-1,13-diazatricyclo[10.3.1.0^2,^7]hexadeca-2(7),3,5-triene-8,16-dione

Database IDs

• PubChem SID: 164242475
• PubChem CID: 788140

CALCULATED PROPERTIES

• Acid pKa: 15.697525
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7080746
• LogD (pH = 7.4): 1.7080747
• Log P: 1.7080747
• Molar Refractivity: 91.6033 cm^3
• Polarizability: 35.196686 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds