1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 390170
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(C(=O)C(n2nccc2)CC)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: CCC(C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)n1cccn1
• InChI: InChI=1S/C15H21N3O2/c1-2-12(18-7-3-6-16-18)15(19)17-8-10-11(9-17)14-5-4-13(10)20-14/h3,6-7,10-14H,2,4-5,8-9H2,1H3/t10-,11+,12?,13+,14-
• InChIKey: MWHBTZHUPGXEGA-IYHQDGGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-10-oxa-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)-10-oxa-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]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64321536
• LogD (pH = 7.4): 0.64331853
• Log P: 0.64331985
• Molar Refractivity: 85.1948 cm^3
• Polarizability: 28.968948 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.64
• LOG S: -1.75
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3