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

• ChemBase ID: 199495
• Molecular Formular: C28H30ClN3O2
• Molecular Mass: 476.0097
• Monoisotopic Mass: 475.2026549
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCCCC1)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCCCC1
• InChI: InChI=1S/C28H30ClN3O2/c29-19-14-12-18(13-15-19)27-26-22(21-10-6-7-11-23(21)30-26)16-24-28(34)31(17-25(33)32(24)27)20-8-4-2-1-3-5-9-20/h6-7,10-15,20,24,27,30H,1-5,8-9,16-17H2/t24-,27?/m0/s1
• InChIKey: WXYNEUMKPQXFMQ-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-chlorophenyl)-6-cyclooctyl-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-(4-chlorophenyl)-6-cyclooctyl-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: 164255405
• PubChem CID: 16399411

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3085594
• LogD (pH = 7.4): 5.3085594
• Log P: 5.3085594
• Molar Refractivity: 133.3357 cm^3
• Polarizability: 52.98976 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds