(8S)-6-[3-(1H-imidazol-1-yl)propyl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 195641
• Molecular Formular: C26H25N5O2
• Molecular Mass: 439.509
• Monoisotopic Mass: 439.20082507
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCn1cncc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCCn2ccnc2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H25N5O2/c32-23-16-30(13-6-12-29-14-11-27-17-29)26(33)22-15-20-19-9-4-5-10-21(19)28-24(20)25(31(22)23)18-7-2-1-3-8-18/h1-5,7-11,14,17,22,25,28H,6,12-13,15-16H2/t22-,25?/m0/s1
• InChIKey: ZSTHUBPQFZWMNU-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(1H-imidazol-1-yl)propyl]-2-phenyl-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-phenyl-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: 164251551
• PubChem CID: 16398619

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4501575
• LogD (pH = 7.4): 1.9143283
• Log P: 1.9829935
• Molar Refractivity: 125.1206 cm^3
• Polarizability: 49.061146 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds