(1S,6R)-9-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 691838
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H22N4O/c23-18-10-16-6-7-17(11-19-18)22(16)13-15-5-2-1-4-14(15)12-21-9-3-8-20-21/h1-5,8-9,16-17H,6-7,10-13H2,(H,19,23)/t16-,17+/m1/s1
• InChIKey: HWSMOZWUXORZEN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.720252
• LogD (pH = 7.4): -0.20741482
• Log P: 1.5525119
• Molar Refractivity: 100.532 cm^3
• Polarizability: 34.49517 Å^3
• Polar Surface Area: 50.16 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: 1.47
• LOG S: -2.72
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4