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

• ChemBase ID: 191475
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCC1=CCCCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CCC2=CCCCC2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C24H29N3O2/c1-24(2)22-18(17-10-6-7-11-19(17)25-22)14-20-23(29)26(15-21(28)27(20)24)13-12-16-8-4-3-5-9-16/h6-8,10-11,20,25H,3-5,9,12-15H2,1-2H3/t20-/m0/s1
• InChIKey: AKTFCXMOFKGSFT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2,2-dimethyl-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]-2,2-dimethyl-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: 164247385
• PubChem CID: 7079459

CALCULATED PROPERTIES

• Acid pKa: 15.214889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.004337
• LogD (pH = 7.4): 3.004337
• Log P: 3.004337
• Molar Refractivity: 114.3619 cm^3
• Polarizability: 44.99069 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