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

• ChemBase ID: 199421
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c1-3-4-12-27-15-22(29)28-21(25(27)30)14-19-18-10-5-6-11-20(18)26-23(19)24(28)16-8-7-9-17(13-16)31-2/h5-11,13,21,24,26H,3-4,12,14-15H2,1-2H3/t21-,24?/m0/s1
• InChIKey: QQNWCGMZIWPELT-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-butyl-2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164255331
• PubChem CID: 16399399

CALCULATED PROPERTIES

• Acid pKa: 15.169911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1823347
• LogD (pH = 7.4): 3.1823347
• Log P: 3.1823347
• Molar Refractivity: 118.6515 cm^3
• Polarizability: 47.01126 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds