(8S)-6-(2-hydroxyethyl)-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: 200648
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N12[C@H](C(=O)N(CC1=O)CCO)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c26-11-10-24-13-19(27)25-18(22(24)28)12-16-15-8-4-5-9-17(15)23-20(16)21(25)14-6-2-1-3-7-14/h1-9,18,21,23,26H,10-13H2/t18-,21?/m0/s1
• InChIKey: DFMHDZQCPLQNJC-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxyethyl)-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-hydroxyethyl)-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: 164256558
• PubChem CID: 16399682

CALCULATED PROPERTIES

• Acid pKa: 15.025335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3260049
• LogD (pH = 7.4): 1.3260049
• Log P: 1.3260049
• Molar Refractivity: 104.607 cm^3
• Polarizability: 41.425148 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