3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

• ChemBase ID: 773403
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H32N4O/c1-19(2)10-17-11-20(3,13-19)14-23(17)18(25)6-5-15-9-16-12-21-7-4-8-24(16)22-15/h9,17,21H,4-8,10-14H2,1-3H3/t17-,20-/m1/s1
• InChIKey: ACCZMYJLFGLUAW-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• IUPAC Traditional name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3200946
• LogD (pH = 7.4): 0.30133197
• Log P: 1.5757419
• Molar Refractivity: 110.6587 cm^3
• Polarizability: 38.905334 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.73
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3