1-(4-methoxyphenyl)-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione

• ChemBase ID: 628337
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCC(=O)c3ccc(cc3)OC)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O4/c1-3-12-23-17-7-4-16(21(23)26)13-22(14-17)20(25)11-10-19(24)15-5-8-18(27-2)9-6-15/h5-6,8-9,16-17H,3-4,7,10-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: PXEIDJSUQARTFN-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
• Synonyms: (1S*,5R*)-3-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139264
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.475494
• LogD (pH = 7.4): 1.4754944
• Log P: 1.4754944
• Molar Refractivity: 102.2502 cm^3
• Polarizability: 39.654877 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -3.85
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7