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

• ChemBase ID: 192242
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCOCCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H31N3O3/c1-4-5-12-29-13-8-11-25-15-20(27)26-19(22(25)28)14-17-16-9-6-7-10-18(16)24-21(17)23(26,2)3/h6-7,9-10,19,24H,4-5,8,11-15H2,1-3H3/t19-/m0/s1
• InChIKey: HCNOLMHCFKASEI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-butoxypropyl)-2,2-dimethyl-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)-6-(3-butoxypropyl)-2,2-dimethyl-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: 164248152
• PubChem CID: 1776382

CALCULATED PROPERTIES

• Acid pKa: 15.214889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2659016
• LogD (pH = 7.4): 2.2659016
• Log P: 2.2659016
• Molar Refractivity: 112.8714 cm^3
• Polarizability: 44.798904 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds