(2S)-4-[2-(cyclohex-1-en-1-yl)ethyl]-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: 203540
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCC1=CCCCC1)C
• Canonical SMILES: O=C1CN(CCC2=CCCCC2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-23-21-18(17-9-5-6-10-19(17)24-21)12-14-26(23)20(27)15-25(22(23)28)13-11-16-7-3-2-4-8-16/h5-7,9-10,24H,2-4,8,11-15H2,1H3/t23-/m0/s1
• InChIKey: ZXBLGLVVHHYZFO-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(cyclohex-1-en-1-yl)ethyl]-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-(cyclohex-1-en-1-yl)ethyl]-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: 164259450
• PubChem CID: 6571263

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7399514
• LogD (pH = 7.4): 2.7399514
• Log P: 2.7399514
• Molar Refractivity: 110.0182 cm^3
• Polarizability: 43.145367 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds