(8S)-2-(4-methylphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199518
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N12[C@H](C(=O)N(CC2=O)CC(C)C)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: CC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H27N3O2/c1-15(2)13-27-14-22(29)28-21(25(27)30)12-19-18-6-4-5-7-20(18)26-23(19)24(28)17-10-8-16(3)9-11-17/h4-11,15,21,24,26H,12-14H2,1-3H3/t21-,24?/m0/s1
• InChIKey: KXDQYSDVTQUGET-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-methylphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-methylphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164255428
• PubChem CID: 16399416

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7738314
• LogD (pH = 7.4): 3.7738314
• Log P: 3.7738314
• Molar Refractivity: 117.1001 cm^3
• Polarizability: 46.27468 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds