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

• ChemBase ID: 199471
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCC)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O2/c1-3-4-13-27-15-22(29)28-21(25(27)30)14-19-18-7-5-6-8-20(18)26-23(19)24(28)17-11-9-16(2)10-12-17/h5-12,21,24,26H,3-4,13-15H2,1-2H3/t21-,24?/m0/s1
• InChIKey: PYHXNLHUWZDWGI-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-butyl-2-(4-methylphenyl)-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)-6-butyl-2-(4-methylphenyl)-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: 164255381
• PubChem CID: 16399408

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8534272
• LogD (pH = 7.4): 3.8534272
• Log P: 3.8534272
• Molar Refractivity: 117.2295 cm^3
• Polarizability: 46.27468 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds