(2S)-4-cyclohexyl-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: 190667
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CCCCC1)C
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-21-19-16(15-9-5-6-10-17(15)22-19)11-12-24(21)18(25)13-23(20(21)26)14-7-3-2-4-8-14/h5-6,9-10,14,22H,2-4,7-8,11-13H2,1H3/t21-/m0/s1
• InChIKey: OJFYFJCBLZCHAF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclohexyl-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-cyclohexyl-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: 164246577
• PubChem CID: 6567774

CALCULATED PROPERTIES

• Acid pKa: 15.005489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4639032
• LogD (pH = 7.4): 2.4639032
• Log P: 2.4639032
• Molar Refractivity: 99.7594 cm^3
• Polarizability: 39.69631 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds