(1S,5R)-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 400043
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(C(=O)N2C[C@@H]3C(=O)N[C@H](C2)CCC3)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)19-8-12(6-16-19)15(21)18-7-11-4-3-5-13(9-18)17-14(11)20/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,17,20)/t11-,13+/m1/s1
• InChIKey: SBFQOWIEDJDIGH-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-(1-isopropylpyrazole-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Polarizability: 29.942886 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.007462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4510315
• LogD (pH = 7.4): 0.45104337
• Log P: 0.45104364
• Molar Refractivity: 90.2496 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: -1.09
• LOG S: -1.7