(8S)-2-(naphthalen-1-yl)-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: 202042
• Molecular Formular: C27H25N3O2
• Molecular Mass: 423.5063
• Monoisotopic Mass: 423.19467706
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc3c2cccc3)[nH]c2c1cccc2
• InChI: InChI=1S/C27H25N3O2/c1-2-14-29-16-24(31)30-23(27(29)32)15-21-19-11-5-6-13-22(19)28-25(21)26(30)20-12-7-9-17-8-3-4-10-18(17)20/h3-13,23,26,28H,2,14-16H2,1H3/t23-,26?/m0/s1
• InChIKey: BZIULAGLCSWNGD-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(naphthalen-1-yl)-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-(naphthalen-1-yl)-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: 164257952
• PubChem CID: 16399981

CALCULATED PROPERTIES

• Acid pKa: 15.169454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.884914
• LogD (pH = 7.4): 3.884914
• Log P: 3.884914
• Molar Refractivity: 124.0375 cm^3
• Polarizability: 50.2253 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