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

• ChemBase ID: 201229
• Molecular Formular: C28H23Cl2N3O2
• Molecular Mass: 504.40712
• Monoisotopic Mass: 503.11673235
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(Cl)cc2)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C28H23Cl2N3O2/c29-19-9-5-17(6-10-19)13-14-32-16-25(34)33-24(28(32)35)15-22-21-3-1-2-4-23(21)31-26(22)27(33)18-7-11-20(30)12-8-18/h1-12,24,27,31H,13-16H2/t24-,27?/m0/s1
• InChIKey: FODXEEJFQGXPRD-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-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: 164257139
• PubChem CID: 16399807

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2373304
• LogD (pH = 7.4): 5.2373304
• Log P: 5.2373304
• Molar Refractivity: 137.2919 cm^3
• Polarizability: 54.11943 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds