(8S)-6-cyclopropyl-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: 207770
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C3CC3)C1CCc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2)C1CC1
• InChI: InChI=1S/C25H25N3O2/c29-23-15-27(17-11-12-17)25(30)22-14-19-18-8-4-5-9-20(18)26-24(19)21(28(22)23)13-10-16-6-2-1-3-7-16/h1-9,17,21-22,26H,10-15H2/t21?,22-/m0/s1
• InChIKey: BQZPCEFDIHEESC-KEKNWZKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopropyl-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-cyclopropyl-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: 164263680
• PubChem CID: 16401921

CALCULATED PROPERTIES

• Acid pKa: 15.280324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2149012
• LogD (pH = 7.4): 3.2149012
• Log P: 3.2149012
• Molar Refractivity: 114.8819 cm^3
• Polarizability: 45.622635 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds