(1S)-12-methyl-2,5-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-trien-3-one

• ChemBase ID: 181778
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: [C@]123N(c4c(C1(C)CCCC3)cccc4)CC(=O)N2
• Canonical SMILES: O=C1CN2[C@@]3(N1)CCCCC3(c1c2cccc1)C
• InChI: InChI=1S/C15H18N2O/c1-14-8-4-5-9-15(14)16-13(18)10-17(15)12-7-3-2-6-11(12)14/h2-3,6-7H,4-5,8-10H2,1H3,(H,16,18)/t14?,15-/m0/s1
• InChIKey: BNTKETXJVKCBBV-LOACHALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-12-methyl-2,5-diazatetracyclo[10.4.0.0^1,^5.0^6,^1^1]hexadeca-6,8,10-trien-3-one
• IUPAC Traditional name: (1S)-12-methyl-2,5-diazatetracyclo[10.4.0.0^1,^5.0^6,^1^1]hexadeca-6,8,10-trien-3-one

Database IDs

• PubChem SID: 164237688
• PubChem CID: 16395278

CALCULATED PROPERTIES

• Acid pKa: 11.398541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7789998
• LogD (pH = 7.4): 2.7789617
• Log P: 2.7790003
• Molar Refractivity: 70.5274 cm^3
• Polarizability: 27.058155 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds