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

• ChemBase ID: 687997
• 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)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-6-20-19(11-22-23-20)21(26)25-14-17-9-10-18(15-25)24(13-17)12-16-7-4-3-5-8-16/h3-5,7-8,11,17-18H,2,6,9-10,12-15H2,1H3,(H,22,23)/t17-,18-/m1/s1
• InChIKey: AVNQCWGUPSXMGY-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.463623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26290542
• LogD (pH = 7.4): 2.0338619
• Log P: 2.9935758
• Molar Refractivity: 104.9207 cm^3
• Polarizability: 39.81366 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.05
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5