(1S,6R)-9-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 359658
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(c([nH]n1)N)c1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C17H19N5O2/c18-16-14(10-4-2-1-3-5-10)15(20-21-16)17(24)22-11-6-7-12(22)9-19-13(23)8-11/h1-5,11-12H,6-9H2,(H,19,23)(H3,18,20,21)/t11-,12+/m1/s1
• InChIKey: JCZQPZYZVLZTSF-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.218184
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35435465
• LogD (pH = 7.4): 0.35439214
• Log P: 0.35439914
• Molar Refractivity: 89.7504 cm^3
• Polarizability: 34.707447 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.5
• LOG S: -2.0
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 2