(2S)-13-methoxy-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 202435
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCC(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)7-9-23-12-18(25)24-10-8-15-16-11-14(27-4)5-6-17(16)22-19(15)21(24,3)20(23)26/h5-6,11,13,22H,7-10,12H2,1-4H3/t21-/m0/s1
• InChIKey: WIDAHMIHWQREFT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-methoxy-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164258345
• PubChem CID: 6570511

CALCULATED PROPERTIES

• Acid pKa: 15.334278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1178794
• LogD (pH = 7.4): 2.1178794
• Log P: 2.1178794
• Molar Refractivity: 103.6306 cm^3
• Polarizability: 41.09597 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds