(2R)-4-(2-methoxyethyl)-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: 198077
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCOC)C
• Canonical SMILES: COCCN1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C18H21N3O3/c1-18-16-13(12-5-3-4-6-14(12)19-16)7-8-21(18)15(22)11-20(17(18)23)9-10-24-2/h3-6,19H,7-11H2,1-2H3/t18-/m1/s1
• InChIKey: KJVUKTSUTGBTPC-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(2-methoxyethyl)-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: (2R)-4-(2-methoxyethyl)-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: 164253987
• PubChem CID: 7084163

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61765707
• LogD (pH = 7.4): 0.61765707
• Log P: 0.61765707
• Molar Refractivity: 89.7887 cm^3
• Polarizability: 35.588787 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