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

• ChemBase ID: 197906
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: N12[C@H](C(=O)N(CC1=O)CC=C)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N3O2/c1-2-12-25-14-20(27)26-19(23(25)28)13-17-16-10-6-7-11-18(16)24-21(17)22(26)15-8-4-3-5-9-15/h2-11,19,22,24H,1,12-14H2/t19-,22?/m0/s1
• InChIKey: SGUHBWYGHGTMTR-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-phenyl-6-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-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: 164253816
• PubChem CID: 16399063

CALCULATED PROPERTIES

• Acid pKa: 15.169934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7473567
• LogD (pH = 7.4): 2.7473567
• Log P: 2.7473567
• Molar Refractivity: 107.4774 cm^3
• Polarizability: 42.426506 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds