(2S)-4-(2,2-dimethoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203025
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CC(OC)OC)C
• Canonical SMILES: COC(CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)OC
• InChI: InChI=1S/C19H23N3O4/c1-19-17-13(12-6-4-5-7-14(12)20-17)8-9-22(19)15(23)10-21(18(19)24)11-16(25-2)26-3/h4-7,16,20H,8-11H2,1-3H3/t19-/m0/s1
• InChIKey: BAXANVBZWHLBDL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,2-dimethoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(2,2-dimethoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164258935
• PubChem CID: 6570956

CALCULATED PROPERTIES

• Acid pKa: 15.005492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8965596
• LogD (pH = 7.4): 0.8965596
• Log P: 0.8965596
• Molar Refractivity: 95.5698 cm^3
• Polarizability: 38.130276 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds