(2S)-4-(2,2-dimethoxyethyl)-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: 202326
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CC(OC)OC)C
• Canonical SMILES: COC(CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)OC
• InChI: InChI=1S/C20H25N3O5/c1-20-18-13(14-9-12(26-2)5-6-15(14)21-18)7-8-23(20)16(24)10-22(19(20)25)11-17(27-3)28-4/h5-6,9,17,21H,7-8,10-11H2,1-4H3/t20-/m0/s1
• InChIKey: HPOXULUCULDRBZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,2-dimethoxyethyl)-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)-4-(2,2-dimethoxyethyl)-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

Database IDs

• PubChem SID: 164258236
• PubChem CID: 6570444

CALCULATED PROPERTIES

• Acid pKa: 15.334276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7388884
• LogD (pH = 7.4): 0.7388883
• Log P: 0.7388884
• Molar Refractivity: 102.033 cm^3
• Polarizability: 40.660942 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds