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

• ChemBase ID: 203591
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN2C(=O)CN(C1=O)C(CC)C)C
• Canonical SMILES: CCC(N1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C20H25N3O3/c1-5-12(2)22-11-17(24)23-9-8-14-15-10-13(26-4)6-7-16(15)21-18(14)20(23,3)19(22)25/h6-7,10,12,21H,5,8-9,11H2,1-4H3/t12?,20-/m0/s1
• InChIKey: HGBSRNPBYMTEGJ-UDRWWJRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(butan-2-yl)-13-methoxy-2-methyl-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-(sec-butyl)-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: 164259501
• PubChem CID: 16400814

CALCULATED PROPERTIES

• Acid pKa: 15.334272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8028667
• LogD (pH = 7.4): 1.8028667
• Log P: 1.8028667
• Molar Refractivity: 98.8998 cm^3
• Polarizability: 39.254105 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds