(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198667
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCC3=CCCCC3)C2C)c2c([nH]1)cccc2
• Canonical SMILES: O=C1N(CCC2=CCCCC2)CC(=O)N2[C@H]1Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O2/c1-15-22-18(17-9-5-6-10-19(17)24-22)13-20-23(28)25(14-21(27)26(15)20)12-11-16-7-3-2-4-8-16/h5-7,9-10,15,20,24H,2-4,8,11-14H2,1H3/t15?,20-/m0/s1
• InChIKey: CVIOFNMXAVQHQX-MBABXSBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164254577
• PubChem CID: 16399223

CALCULATED PROPERTIES

• Acid pKa: 15.286994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7237604
• LogD (pH = 7.4): 2.7237604
• Log P: 2.7237604
• Molar Refractivity: 109.7237 cm^3
• Polarizability: 43.14654 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