(1R,5S,6R)-6-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 595663
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: [C@@H]12[C@@H]([C@H]1CN1Cc3n(nc(c3)C)CCC1)CN(C(=O)c1c(C)cccc1)C2
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H28N4O/c1-15-6-3-4-7-18(15)22(27)25-13-20-19(21(20)14-25)12-24-8-5-9-26-17(11-24)10-16(2)23-26/h3-4,6-7,10,19-21H,5,8-9,11-14H2,1-2H3/t19-,20-,21+
• InChIKey: SHKJUTNOZJFIME-MZADTFQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-6-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6R)-6-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexane
• Synonyms: 2-methyl-5-{[(1R*,5S*,6r)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.144516
• LogD (pH = 7.4): 0.6046925
• Log P: 1.7412882
• Molar Refractivity: 119.0605 cm^3
• Polarizability: 40.76084 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.32
• LOG S: -2.98
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3