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

• ChemBase ID: 207552
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(OC)OC)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OC)[nH]c2c1cccc2)OC
• InChI: InChI=1S/C25H27N3O5/c1-31-20-11-7-5-9-16(20)24-23-17(15-8-4-6-10-18(15)26-23)12-19-25(30)27(13-21(29)28(19)24)14-22(32-2)33-3/h4-11,19,22,24,26H,12-14H2,1-3H3/t19-,24?/m0/s1
• InChIKey: SBCZPNDQGDKGMM-XGLRFROISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2,2-dimethoxyethyl)-2-(2-methoxyphenyl)-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-(2,2-dimethoxyethyl)-2-(2-methoxyphenyl)-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: 164263462
• PubChem CID: 16401867

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0903625
• LogD (pH = 7.4): 2.0903625
• Log P: 2.0903625
• Molar Refractivity: 121.6025 cm^3
• Polarizability: 48.392715 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds