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

• ChemBase ID: 195743
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N12[C@H](C(=O)N(CC1=O)CC(C)C)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H25N3O2/c1-15(2)13-26-14-21(28)27-20(24(26)29)12-18-17-10-6-7-11-19(17)25-22(18)23(27)16-8-4-3-5-9-16/h3-11,15,20,23,25H,12-14H2,1-2H3/t20-,23?/m0/s1
• InChIKey: XENJKSRIIWALAV-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-methylpropyl)-2-phenyl-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)-6-(2-methylpropyl)-2-phenyl-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: 164251653
• PubChem CID: 16398643

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.26041
• LogD (pH = 7.4): 3.26041
• Log P: 3.26041
• Molar Refractivity: 112.0589 cm^3
• Polarizability: 44.50877 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds