(8S)-2-(2-phenylethyl)-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: 197238
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O2/c1-2-14-27-16-23(29)28-21(13-12-17-8-4-3-5-9-17)24-19(15-22(28)25(27)30)18-10-6-7-11-20(18)26-24/h3-11,21-22,26H,2,12-16H2,1H3/t21?,22-/m0/s1
• InChIKey: IBQPZWKKLXCZHS-KEKNWZKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-phenylethyl)-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-(2-phenylethyl)-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: 164253148
• PubChem CID: 16398932

CALCULATED PROPERTIES

• Acid pKa: 15.280336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.628667
• LogD (pH = 7.4): 3.628667
• Log P: 3.628667
• Molar Refractivity: 116.9433 cm^3
• Polarizability: 46.358044 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds