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

• ChemBase ID: 190092
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-4-5-8-11-23-13-18(25)24-17(20(23)26)12-15-14-9-6-7-10-16(14)22-19(15)21(24,2)3/h6-7,9-10,17,22H,4-5,8,11-13H2,1-3H3/t17-/m0/s1
• InChIKey: FRHPYELSQBILMQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-pentyl-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)-2,2-dimethyl-6-pentyl-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: 164246002
• PubChem CID: 7079106

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.6974862
• LogD (pH = 7.4): 2.6974862
• Log P: 2.6974862
• Molar Refractivity: 101.5635 cm^3
• Polarizability: 40.429764 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.21489
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds