(1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 716124
• Molecular Formular: C22H22N4OS
• Molecular Mass: 390.50128
• Monoisotopic Mass: 390.15143234
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(Cc1n(c3nccs3)ccc1)C2)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccc3c(c1)CCC3)CN2Cc1cccn1c1nccs1
• InChI: InChI=1S/C22H22N4OS/c27-21-20-12-19(26(21)17-7-6-15-3-1-4-16(15)11-17)14-24(20)13-18-5-2-9-25(18)22-23-8-10-28-22/h2,5-11,19-20H,1,3-4,12-14H2/t19-,20-/m0/s1
• InChIKey: YPGJXAROMNBLMA-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2,3-dihydro-1H-inden-5-yl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.394642
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3076804
• LogD (pH = 7.4): 3.8956606
• Log P: 3.9118752
• Molar Refractivity: 119.6142 cm^3
• Polarizability: 41.961033 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.37
• LOG S: -3.82
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4