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

• ChemBase ID: 198380
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)N)C1CCc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(N)CC(=O)N2[C@H]1Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c23-25-13-20(27)26-18(11-10-14-6-2-1-3-7-14)21-16(12-19(26)22(25)28)15-8-4-5-9-17(15)24-21/h1-9,18-19,24H,10-13,23H2/t18?,19-/m0/s1
• InChIKey: HLQPGBVLKOXMMG-GGYWPGCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-amino-2-(2-phenylethyl)-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-amino-2-(2-phenylethyl)-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: 164254290
• PubChem CID: 16399165

CALCULATED PROPERTIES

• Acid pKa: 15.272622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2281978
• LogD (pH = 7.4): 2.2291725
• Log P: 2.2291849
• Molar Refractivity: 107.2581 cm^3
• Polarizability: 42.245575 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds