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

• ChemBase ID: 189889
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CC1OCCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CC2CCCO2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C21H25N3O3/c1-21(2)19-15(14-7-3-4-8-16(14)22-19)10-17-20(26)23(12-18(25)24(17)21)11-13-6-5-9-27-13/h3-4,7-8,13,17,22H,5-6,9-12H2,1-2H3/t13?,17-/m0/s1
• InChIKey: BLFCOEKPOUONKU-RUINGEJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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: 164245799
• PubChem CID: 16397381

CALCULATED PROPERTIES

• Acid pKa: 15.214882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3476074
• LogD (pH = 7.4): 1.3476074
• Log P: 1.3476074
• Molar Refractivity: 101.3436 cm^3
• Polarizability: 40.385162 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds