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

• ChemBase ID: 195685
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccccc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H25N3O2/c32-25-18-30(16-15-19-9-3-1-4-10-19)28(33)24-17-22-21-13-7-8-14-23(21)29-26(22)27(31(24)25)20-11-5-2-6-12-20/h1-14,24,27,29H,15-18H2/t24-,27?/m0/s1
• InChIKey: KYHBISXJTPXEIN-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-phenyl-6-(2-phenylethyl)-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-phenyl-6-(2-phenylethyl)-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: 164251595
• PubChem CID: 16398628

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.029241
• LogD (pH = 7.4): 4.029241
• Log P: 4.029241
• Molar Refractivity: 127.6823 cm^3
• Polarizability: 50.44168 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (1:10)
• Classification: Rare Derivatives of Natural Compounds