(8S)-2-(3-methoxyphenyl)-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: 201487
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC1OCCC1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC1CCCO1
• InChI: InChI=1S/C26H27N3O4/c1-32-17-7-4-6-16(12-17)25-24-20(19-9-2-3-10-21(19)27-24)13-22-26(31)28(15-23(30)29(22)25)14-18-8-5-11-33-18/h2-4,6-7,9-10,12,18,22,25,27H,5,8,11,13-15H2,1H3/t18?,22-,25?/m0/s1
• InChIKey: SXIDHRQWVQUJDU-JMNVSDKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methoxyphenyl)-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-methoxyphenyl)-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: 164257397
• PubChem CID: 16399859

CALCULATED PROPERTIES

• Acid pKa: 15.169905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2770247
• LogD (pH = 7.4): 2.2770245
• Log P: 2.2770247
• Molar Refractivity: 123.0326 cm^3
• Polarizability: 48.809853 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds