(8S)-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: 192863
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: N12[C@H](C(=O)N(CC1=O)CC=C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3O2/c1-2-7-19-10-16(21)20-9-14-12(8-15(20)17(19)22)11-5-3-4-6-13(11)18-14/h2-6,15,18H,1,7-10H2/t15-/m0/s1
• InChIKey: QIAGLIVGBSDCNC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-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)-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: 164248773
• PubChem CID: 6953733

CALCULATED PROPERTIES

• Acid pKa: 15.358357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9631165
• LogD (pH = 7.4): 0.9631165
• Log P: 0.9631165
• Molar Refractivity: 83.1946 cm^3
• Polarizability: 32.81642 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds