N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 601419
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(19-8-4-3-7-18(19)22-24-11-12-25-22)27-21-10-9-20(21)26-17-13-15-5-1-2-6-16(15)14-17/h1-8,11-12,17,20-21,26H,9-10,13-14H2,(H,24,25)(H,27,28)/t20-,21+/m1/s1
• InChIKey: YCDZATHMQBMXIE-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355958
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48230192
• LogD (pH = 7.4): 1.2876948
• Log P: 3.2275805
• Molar Refractivity: 120.0427 cm^3
• Polarizability: 42.65882 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.9
• LOG S: -3.54
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5