(1R,5R)-6-benzyl-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 632860
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-16(2)25-14-19(10-22-25)21(26)24-13-18-8-9-20(15-24)23(12-18)11-17-6-4-3-5-7-17/h3-7,10,14,16,18,20H,8-9,11-13,15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: ANRJPPUXSOFBDX-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(1-isopropylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11278343
• LogD (pH = 7.4): 1.6583903
• Log P: 2.61416
• Molar Refractivity: 115.4847 cm^3
• Polarizability: 39.812992 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -3.38
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4