(8S)-6-[2-(morpholin-4-yl)ethyl]-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: 207749
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCN1CCOCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1CN(CCN2CCOCC2)C(=O)[C@H]2N1C(CCc1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C28H32N4O3/c33-26-19-31(13-12-30-14-16-35-17-15-30)28(34)25-18-22-21-8-4-5-9-23(21)29-27(22)24(32(25)26)11-10-20-6-2-1-3-7-20/h1-9,24-25,29H,10-19H2/t24?,25-/m0/s1
• InChIKey: YHZQGSVCVBYAEF-BBMPLOMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(morpholin-4-yl)ethyl]-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-[2-(morpholin-4-yl)ethyl]-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: 164263659
• PubChem CID: 16401916

CALCULATED PROPERTIES

• Acid pKa: 15.280332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0861516
• LogD (pH = 7.4): 2.5391757
• Log P: 2.549481
• Molar Refractivity: 134.7643 cm^3
• Polarizability: 53.356617 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds