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

• ChemBase ID: 192926
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1c(OC)cccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-28-20-9-5-2-6-14(20)11-24-13-21(26)25-12-18-16(10-19(25)22(24)27)15-7-3-4-8-17(15)23-18/h2-9,19,23H,10-13H2,1H3/t19-/m0/s1
• InChIKey: PDXPUINALKSGQP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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: 164248836
• PubChem CID: 7003057

CALCULATED PROPERTIES

• Acid pKa: 15.358355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7986685
• LogD (pH = 7.4): 1.7986685
• Log P: 1.7986685
• Molar Refractivity: 105.1077 cm^3
• Polarizability: 41.483593 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds