(2S)-4-cyclooctyl-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: 203887
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CCCCCCC1)C
• Canonical SMILES: O=C1CN(C2CCCCCCC2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H29N3O2/c1-23-21-18(17-11-7-8-12-19(17)24-21)13-14-26(23)20(27)15-25(22(23)28)16-9-5-3-2-4-6-10-16/h7-8,11-12,16,24H,2-6,9-10,13-15H2,1H3/t23-/m0/s1
• InChIKey: CZOLEAPUEIMYFF-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclooctyl-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-cyclooctyl-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: 164259797
• PubChem CID: 6571475

CALCULATED PROPERTIES

• Acid pKa: 15.005489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3530405
• LogD (pH = 7.4): 3.3530405
• Log P: 3.3530405
• Molar Refractivity: 108.9614 cm^3
• Polarizability: 43.383896 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds