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

• ChemBase ID: 190800
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCC(C)C)C
• Canonical SMILES: CC(CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C20H25N3O2/c1-13(2)8-10-22-12-17(24)23-11-9-15-14-6-4-5-7-16(14)21-18(15)20(23,3)19(22)25/h4-7,13,21H,8-12H2,1-3H3/t20-/m0/s1
• InChIKey: UJJXNUVAVZSHRG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(3-methylbutyl)-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)-2-methyl-4-(3-methylbutyl)-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: 164246710
• PubChem CID: 7079321

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2755506
• LogD (pH = 7.4): 2.2755506
• Log P: 2.2755506
• Molar Refractivity: 97.1674 cm^3
• Polarizability: 38.584938 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds