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

• ChemBase ID: 204903
• Molecular Formular: C26H26ClN3O2
• Molecular Mass: 447.95654
• Monoisotopic Mass: 447.17135477
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCC1)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C26H26ClN3O2/c27-17-8-6-7-16(13-17)25-24-20(19-11-4-5-12-21(19)28-24)14-22-26(32)29(15-23(31)30(22)25)18-9-2-1-3-10-18/h4-8,11-13,18,22,25,28H,1-3,9-10,14-15H2/t22-,25?/m0/s1
• InChIKey: NZYTYXGXMUGHIC-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-chlorophenyl)-6-cyclohexyl-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)-2-(3-chlorophenyl)-6-cyclohexyl-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: 164260813
• PubChem CID: 16401240

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.419422
• LogD (pH = 7.4): 4.419422
• Log P: 4.419422
• Molar Refractivity: 124.1337 cm^3
• Polarizability: 49.304634 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds