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

• ChemBase ID: 203689
• Molecular Formular: C25H26BrN3O3
• Molecular Mass: 496.39624
• Monoisotopic Mass: 495.11575371
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCOCC)Cc2c(C1c1ccc(cc1)Br)[nH]c1c2cccc1
• Canonical SMILES: CCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C25H26BrN3O3/c1-2-32-13-5-12-28-15-22(30)29-21(25(28)31)14-19-18-6-3-4-7-20(18)27-23(19)24(29)16-8-10-17(26)11-9-16/h3-4,6-11,21,24,27H,2,5,12-15H2,1H3/t21-,24?/m0/s1
• InChIKey: HYYIFOIESJJIJW-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-bromophenyl)-6-(3-ethoxypropyl)-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-bromophenyl)-6-(3-ethoxypropyl)-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: 164259599
• PubChem CID: 16400871

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1546516
• LogD (pH = 7.4): 3.1546516
• Log P: 3.1546516
• Molar Refractivity: 126.595 cm^3
• Polarizability: 49.715996 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds