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

• ChemBase ID: 199806
• Molecular Formular: C27H30ClN3O2
• Molecular Mass: 463.999
• Monoisotopic Mass: 463.2026549
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCCCCC)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: CCCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C27H30ClN3O2/c1-2-3-4-5-8-15-30-17-24(32)31-23(27(30)33)16-21-20-9-6-7-10-22(20)29-25(21)26(31)18-11-13-19(28)14-12-18/h6-7,9-14,23,26,29H,2-5,8,15-17H2,1H3/t23-,26?/m0/s1
• InChIKey: WTAMVYVXLRLBFO-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-chlorophenyl)-6-heptyl-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-heptyl-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: 164255716
• PubChem CID: 16399485

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2777567
• LogD (pH = 7.4): 5.2777567
• Log P: 5.2777567
• Molar Refractivity: 130.7961 cm^3
• Polarizability: 51.878025 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds