(2R)-2-cyclohexyl-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxyacetamide

• ChemBase ID: 361942
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](C1CCCCC1)O)CCCN(C2)C1CCCCC1
• Canonical SMILES: O[C@@H](C(=O)NCc1cc2n(n1)CCCN(C2)C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C22H36N4O2/c27-21(17-8-3-1-4-9-17)22(28)23-15-18-14-20-16-25(12-7-13-26(20)24-18)19-10-5-2-6-11-19/h14,17,19,21,27H,1-13,15-16H2,(H,23,28)/t21-/m1/s1
• InChIKey: IXQIXMRHOMGKFS-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-cyclohexyl-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxyacetamide
• IUPAC Traditional name: (2R)-2-cyclohexyl-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxyacetamide
• Synonyms: (2R)-2-cyclohexyl-N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.802211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10154454
• LogD (pH = 7.4): 1.6716889
• Log P: 2.4852874
• Molar Refractivity: 121.8797 cm^3
• Polarizability: 43.208973 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.54
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5