(2S)-2-methyl-4-(4-methylcyclohexyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203773
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CCC(CC1)C)C
• Canonical SMILES: CC1CCC(CC1)N1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H27N3O2/c1-14-7-9-15(10-8-14)24-13-19(26)25-12-11-17-16-5-3-4-6-18(16)23-20(17)22(25,2)21(24)27/h3-6,14-15,23H,7-13H2,1-2H3/t14?,15?,22-/m0/s1
• InChIKey: BLDOECXYWPHHKV-MRHLONDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(4-methylcyclohexyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-2-methyl-4-(4-methylcyclohexyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164259683
• PubChem CID: 6571396

CALCULATED PROPERTIES

• Acid pKa: 15.005489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7509222
• LogD (pH = 7.4): 2.7509222
• Log P: 2.7509222
• Molar Refractivity: 104.308 cm^3
• Polarizability: 41.53997 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds