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

• ChemBase ID: 190554
• 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)CCC(C)C)c1c([nH]2)cccc1
• Canonical SMILES: CC(CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H27N3O2/c1-13(2)9-10-23-12-18(25)24-17(20(23)26)11-15-14-7-5-6-8-16(14)22-19(15)21(24,3)4/h5-8,13,17,22H,9-12H2,1-4H3/t17-/m0/s1
• InChIKey: ICBLBZTZDBJJOV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-(3-methylbutyl)-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-(3-methylbutyl)-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: 164246464
• PubChem CID: 1745565

CALCULATED PROPERTIES

• Acid pKa: 15.21489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5399365
• LogD (pH = 7.4): 2.5399365
• Log P: 2.5399365
• Molar Refractivity: 101.5111 cm^3
• Polarizability: 40.429764 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds