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

• ChemBase ID: 190823
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCN1CCOCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CCN2CCOCC2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C22H28N4O3/c1-22(2)20-16(15-5-3-4-6-17(15)23-20)13-18-21(28)25(14-19(27)26(18)22)8-7-24-9-11-29-12-10-24/h3-6,18,23H,7-14H2,1-2H3/t18-/m0/s1
• InChIKey: UEZLYGPZGRZJFM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-[2-(morpholin-4-yl)ethyl]-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)-2,2-dimethyl-6-[2-(morpholin-4-yl)ethyl]-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: 164246733
• PubChem CID: 1755610

CALCULATED PROPERTIES

• Acid pKa: 15.214886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2658332
• LogD (pH = 7.4): 0.7188573
• Log P: 0.72916245
• Molar Refractivity: 110.1825 cm^3
• Polarizability: 43.75386 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds