1-{5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 370151
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cc(n[nH]1)C(=O)C
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16(27)20-12-21(24-23-20)22(28)26-14-18-9-10-19(26)15-25(13-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12,18-19H,5,8-11,13-15H2,1H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: MKVQRRMDVBWHPU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-(5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.550622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3869547
• LogD (pH = 7.4): 1.2033294
• Log P: 1.3978901
• Molar Refractivity: 110.3656 cm^3
• Polarizability: 41.72635 Å^3
• Polar Surface Area: 69.3 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: 1.07
• LOG S: -2.89
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6