(2S)-4-[3-(dibutylamino)propyl]-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: 191071
• Molecular Formular: C26H38N4O2
• Molecular Mass: 438.60552
• Monoisotopic Mass: 438.29947648
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCN(CCCC)CCCC)C
• Canonical SMILES: CCCCN(CCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CCCC
• InChI: InChI=1S/C26H38N4O2/c1-4-6-14-28(15-7-5-2)16-10-17-29-19-23(31)30-18-13-21-20-11-8-9-12-22(20)27-24(21)26(30,3)25(29)32/h8-9,11-12,27H,4-7,10,13-19H2,1-3H3/t26-/m0/s1
• InChIKey: QLGVVZPFPFYHNQ-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(dibutylamino)propyl]-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-[3-(dibutylamino)propyl]-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: 164246981
• PubChem CID: 6570147

CALCULATED PROPERTIES

• Acid pKa: 15.005504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09139709
• LogD (pH = 7.4): 0.5467906
• Log P: 3.3910348
• Molar Refractivity: 129.3769 cm^3
• Polarizability: 51.175613 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds