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

• ChemBase ID: 201136
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C3CCCCC3)C2C)c2c([nH]1)cccc2
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1C(C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-13-20-16(15-9-5-6-10-17(15)22-20)11-18-21(26)23(12-19(25)24(13)18)14-7-3-2-4-8-14/h5-6,9-10,13-14,18,22H,2-4,7-8,11-12H2,1H3/t13?,18-/m0/s1
• InChIKey: LYEDWDLSOJPGCM-UWBLVGDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-2-methyl-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-cyclohexyl-2-methyl-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: 164257046
• PubChem CID: 16399786

CALCULATED PROPERTIES

• Acid pKa: 15.286983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4477122
• LogD (pH = 7.4): 2.4477122
• Log P: 2.4477122
• Molar Refractivity: 99.4649 cm^3
• Polarizability: 39.69748 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds