3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-1-one

• ChemBase ID: 554451
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H23N3O2/c1-9-10(2)17-18-13(9)3-6-16(20)19-7-11-12(8-19)15-5-4-14(11)21-15/h11-12,14-15H,3-8H2,1-2H3,(H,17,18)/t11-,12+,14+,15-
• InChIKey: VXJWJWRFHVUFRB-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.91
• LOG S: -2.09
• Polar Surface Area: 58.22 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.737235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6193504
• LogD (pH = 7.4): 0.61958647
• Log P: 0.61958945
• Molar Refractivity: 80.552 cm^3
• Polarizability: 30.651684 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3