(8S)-2-(3-methylphenyl)-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: 201439
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC1OCCC1)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC1CCCO1
• InChI: InChI=1S/C26H27N3O3/c1-16-6-4-7-17(12-16)25-24-20(19-9-2-3-10-21(19)27-24)13-22-26(31)28(15-23(30)29(22)25)14-18-8-5-11-32-18/h2-4,6-7,9-10,12,18,22,25,27H,5,8,11,13-15H2,1H3/t18?,22-,25?/m0/s1
• InChIKey: POZWVXURYZDLPS-JMNVSDKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methylphenyl)-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-(3-methylphenyl)-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: 164257349
• PubChem CID: 16399849

CALCULATED PROPERTIES

• Acid pKa: 15.169935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9481173
• LogD (pH = 7.4): 2.9481173
• Log P: 2.9481173
• Molar Refractivity: 121.6106 cm^3
• Polarizability: 48.061684 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds