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

• ChemBase ID: 193028
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCOC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-24-8-4-7-20-11-17(22)21-10-15-13(9-16(21)18(20)23)12-5-2-3-6-14(12)19-15/h2-3,5-6,16,19H,4,7-11H2,1H3/t16-/m0/s1
• InChIKey: VULLMWPPAZNKQO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methoxypropyl)-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-(3-methoxypropyl)-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: 164248938
• PubChem CID: 7003482

CALCULATED PROPERTIES

• Acid pKa: 15.358375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2448509
• LogD (pH = 7.4): 0.2448509
• Log P: 0.2448509
• Molar Refractivity: 89.9408 cm^3
• Polarizability: 35.590237 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds