14,14-dimethyl-9-propanoyl-10-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase ID: 189843
• Molecular Formular: C27H36N2O2
• Molecular Mass: 420.58694
• Monoisotopic Mass: 420.2776784
• SMILES: C12=C(Nc3c(N(C1CC1C(C(=CC1)C)(C)C)C(=O)CC)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: CCC(=O)N1C(CC2CC=C(C2(C)C)C)C2=C(Nc3c1cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C27H36N2O2/c1-7-24(31)29-21-11-9-8-10-19(21)28-20-15-26(3,4)16-23(30)25(20)22(29)14-18-13-12-17(2)27(18,5)6/h8-12,18,22,28H,7,13-16H2,1-6H3
• InChIKey: UNOQSTZPCVOPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,14-dimethyl-9-propanoyl-10-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14,14-dimethyl-9-propanoyl-10-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one

Database IDs

• PubChem SID: 164245753
• PubChem CID: 3130496

CALCULATED PROPERTIES

• Acid pKa: 12.56789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2699144
• LogD (pH = 7.4): 2.2699144
• Log P: 4.6809025
• Molar Refractivity: 128.792 cm^3
• Polarizability: 48.750435 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds