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

• ChemBase ID: 187345
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N12C(=O)[C@@H](N(C(=O)C)CC2)CCCC(=O)c2c1ccc(c2)C1CCCCC1
• Canonical SMILES: O=C1[C@@H]2CCCC(=O)c3c(N1CCN2C(=O)C)ccc(c3)C1CCCCC1
• InChI: InChI=1S/C22H28N2O3/c1-15(25)23-12-13-24-19-11-10-17(16-6-3-2-4-7-16)14-18(19)21(26)9-5-8-20(23)22(24)27/h10-11,14,16,20H,2-9,12-13H2,1H3/t20-/m0/s1
• InChIKey: CQIZASIYJPTXSH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243255
• PubChem CID: 1115372

CALCULATED PROPERTIES

• Acid pKa: 15.696871
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5780547
• LogD (pH = 7.4): 2.578055
• Log P: 2.578055
• Molar Refractivity: 103.6041 cm^3
• Polarizability: 39.98842 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