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

• ChemBase ID: 204231
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CC1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CC2)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C23H21N3O2/c27-20-13-25(15-10-11-15)23(28)19-12-17-16-8-4-5-9-18(16)24-21(17)22(26(19)20)14-6-2-1-3-7-14/h1-9,15,19,22,24H,10-13H2/t19-,22?/m0/s1
• InChIKey: DMJQJYKNIPWRPC-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopropyl-2-phenyl-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-phenyl-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: 164260141
• PubChem CID: 16401090

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.169936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4816713
• LogD (pH = 7.4): 2.4816713
• Log P: 2.4816713
• Molar Refractivity: 105.5259 cm^3
• Polarizability: 41.92922 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds