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

• ChemBase ID: 583170
• 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)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)19-10-20(23-22-19)21(26)25-13-17-8-9-18(14-25)24(12-17)11-16-6-4-3-5-7-16/h3-7,10,15,17-18H,8-9,11-14H2,1-2H3,(H,22,23)/t17-,18-/m1/s1
• InChIKey: KDDXJSJWRSOGCA-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.738088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2726146
• LogD (pH = 7.4): 2.0409822
• Log P: 2.8560445
• Molar Refractivity: 104.7717 cm^3
• Polarizability: 39.814785 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.37
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4