(2S)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 202486
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H23N3O3/c1-23-21-17(16-9-5-6-10-18(16)24-21)11-12-26(23)20(28)14-25(22(23)29)13-19(27)15-7-3-2-4-8-15/h2-10,19,24,27H,11-14H2,1H3/t19?,23-/m0/s1
• InChIKey: BLHVDTYJIUYDLR-BVHINDKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164258396
• PubChem CID: 16400185

CALCULATED PROPERTIES

• Acid pKa: 14.041571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7587707
• LogD (pH = 7.4): 1.7587706
• Log P: 1.7587707
• Molar Refractivity: 109.3203 cm^3
• Polarizability: 43.266422 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds