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

• ChemBase ID: 202132
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(CC)C)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H27N3O2/c1-4-16(3)27-14-22(29)28-21(25(27)30)13-19-18-10-5-6-11-20(18)26-23(19)24(28)17-9-7-8-15(2)12-17/h5-12,16,21,24,26H,4,13-14H2,1-3H3/t16?,21-,24?/m0/s1
• InChIKey: DFFCUBDTTVOEMO-DLQTWLKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(butan-2-yl)-2-(3-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)-2-(3-methylphenyl)-6-(sec-butyl)-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: 164258042
• PubChem CID: 16399997

CALCULATED PROPERTIES

• Acid pKa: 15.169933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8254337
• LogD (pH = 7.4): 3.8254337
• Log P: 3.8254337
• Molar Refractivity: 117.0473 cm^3
• Polarizability: 46.274727 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