(8S)-6-[3-(1H-imidazol-1-yl)propyl]-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: 192709
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCn1cncc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CCCn2cncc2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C22H25N5O2/c1-22(2)20-16(15-6-3-4-7-17(15)24-20)12-18-21(29)26(13-19(28)27(18)22)10-5-9-25-11-8-23-14-25/h3-4,6-8,11,14,18,24H,5,9-10,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: UFAMEKXKYBHDBA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]-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: 164248619
• PubChem CID: 7003033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.363069
• LogD (pH = 7.4): 0.8272398
• Log P: 0.895905
• Molar Refractivity: 109.8948 cm^3
• Polarizability: 43.147236 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.214889

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds