(8S)-6-cyclohexyl-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: 195247
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCC1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N3O2/c30-23-16-28(18-11-5-2-6-12-18)26(31)22-15-20-19-13-7-8-14-21(19)27-24(20)25(29(22)23)17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18,22,25,27H,2,5-6,11-12,15-16H2/t22-,25?/m0/s1
• InChIKey: DEVOCLKBRSORMC-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-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-cyclohexyl-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: 164251157
• PubChem CID: 16398535

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8153775
• LogD (pH = 7.4): 3.8153775
• Log P: 3.8153775
• Molar Refractivity: 119.3289 cm^3
• Polarizability: 47.463432 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Rare Derivatives of Natural Compounds