1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 675644
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C(=O)C(n2nccc2)CC)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: CCC(C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)n1cccn1
• InChI: InChI=1S/C16H23N3O/c1-2-15(19-7-3-6-17-19)16(20)18-9-13-11-4-5-12(8-11)14(13)10-18/h3,6-7,11-15H,2,4-5,8-10H2,1H3/t11-,12+,13-,14+,15?
• InChIKey: GMTGAHQLHLQXTI-RRIFHVCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[2-(1H-pyrazol-1-yl)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.837579
• LogD (pH = 7.4): 1.8376822
• Log P: 1.8376836
• Molar Refractivity: 88.2575 cm^3
• Polarizability: 30.098183 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -3.36
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3