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

• ChemBase ID: 198899
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O2/c1-3-11-26-14-21(28)27-20(24(26)29)13-18-17-9-4-5-10-19(17)25-22(18)23(27)16-8-6-7-15(2)12-16/h4-10,12,20,23,25H,3,11,13-14H2,1-2H3/t20-,23?/m0/s1
• InChIKey: KGJRZTDWDVYJFW-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methylphenyl)-6-propyl-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-propyl-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: 164254809
• PubChem CID: 16399285

CALCULATED PROPERTIES

• Acid pKa: 15.169942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4088585
• LogD (pH = 7.4): 3.4088585
• Log P: 3.4088585
• Molar Refractivity: 112.6285 cm^3
• Polarizability: 44.429676 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