(2S)-4-(2-hydroxyethyl)-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: 203501
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCO)C
• Canonical SMILES: OCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C17H19N3O3/c1-17-15-12(11-4-2-3-5-13(11)18-15)6-7-20(17)14(22)10-19(8-9-21)16(17)23/h2-5,18,21H,6-10H2,1H3/t17-/m0/s1
• InChIKey: FNBPBWFYVIBNDV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-hydroxyethyl)-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-hydroxyethyl)-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: 164259411
• PubChem CID: 6571234

CALCULATED PROPERTIES

• Acid pKa: 14.901492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.025469447
• LogD (pH = 7.4): -0.025469458
• Log P: -0.025469447
• Molar Refractivity: 85.0375 cm^3
• Polarizability: 33.67633 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds