3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase ID: 775891
• Molecular Formular: C23H37N5O
• Molecular Mass: 399.57278
• Monoisotopic Mass: 399.29981083
• SMILES: c12n(nc(c1)CNC(=O)CCN1[C@@H]3C[C@H](C1)CC3)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C23H37N5O/c29-23(9-12-27-16-18-7-8-21(27)13-18)24-15-19-14-22-17-26(10-4-11-28(22)25-19)20-5-2-1-3-6-20/h14,18,20-21H,1-13,15-17H2,(H,24,29)/t18-,21+/m1/s1
• InChIKey: FJZADPZBSHZESQ-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC Traditional name: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• Synonyms: 3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.55818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.109001
• LogD (pH = 7.4): -1.2412503
• Log P: 1.9063804
• Molar Refractivity: 127.3678 cm^3
• Polarizability: 45.227478 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.8
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6