9-(2H-1,3-benzodioxol-5-yl)-15-methyl-N-(3-methylbutyl)-13-oxo-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase ID: 825283
• Molecular Formular: C27H28N2O4S
• Molecular Mass: 476.58722
• Monoisotopic Mass: 476.17697839
• SMILES: c12n(c(cc(=O)c1C(=O)NCCC(C)C)C)c1c(SC(C2)c2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: CC(CCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C27H28N2O4S/c1-16(2)10-11-28-27(31)26-20-14-25(18-8-9-22-23(13-18)33-15-32-22)34-24-7-5-4-6-19(24)29(20)17(3)12-21(26)30/h4-9,12-13,16,25H,10-11,14-15H2,1-3H3,(H,28,31)
• InChIKey: ACIPDHOKGNJZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2H-1,3-benzodioxol-5-yl)-15-methyl-N-(3-methylbutyl)-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC Traditional name: 9-(2H-1,3-benzodioxol-5-yl)-15-methyl-N-(3-methylbutyl)-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• Synonyms: 6-(1,3-benzodioxol-5-yl)-11-methyl-N-(3-methylbutyl)-9-oxo-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.777388
• LogD (pH = 7.4): 4.777388
• Log P: 4.777388
• Molar Refractivity: 137.318 cm^3
• Polarizability: 51.684994 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.4
• LOG S: -6.68
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4