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

• ChemBase ID: 206124
• Molecular Formular: C24H24ClN3O2
• Molecular Mass: 421.91926
• Monoisotopic Mass: 421.1557047
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(C)C)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: CC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Cl)[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H24ClN3O2/c1-14(2)12-27-13-21(29)28-20(24(27)30)11-18-17-8-3-4-9-19(17)26-22(18)23(28)15-6-5-7-16(25)10-15/h3-10,14,20,23,26H,11-13H2,1-2H3/t20-,23?/m0/s1
• InChIKey: UEDUMMPCGLMDIY-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-chlorophenyl)-6-(2-methylpropyl)-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-(2-methylpropyl)-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: 164262034
• PubChem CID: 16401529

CALCULATED PROPERTIES

• Acid pKa: 15.169927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8644547
• LogD (pH = 7.4): 3.8644547
• Log P: 3.8644547
• Molar Refractivity: 116.8637 cm^3
• Polarizability: 46.349674 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds