(8S)-6-[(2-methoxyphenyl)methyl]-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: 190170
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)Cc1c(OC)cccc1)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-24(2)22-17(16-9-5-6-10-18(16)25-22)12-19-23(29)26(14-21(28)27(19)24)13-15-8-4-7-11-20(15)30-3/h4-11,19,25H,12-14H2,1-3H3/t19-/m0/s1
• InChIKey: SLSNOOHRUPNMQP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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: 164246080
• PubChem CID: 7079154

CALCULATED PROPERTIES

• Acid pKa: 15.214874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4958203
• LogD (pH = 7.4): 2.4958203
• Log P: 2.4958203
• Molar Refractivity: 114.1647 cm^3
• Polarizability: 45.169388 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds