(1S,5R)-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 824063
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C)CN1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]cc1CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H24N4O/c1-13-5-7-14(8-6-13)18-16(9-20-22-18)11-23-10-15-3-2-4-17(12-23)21-19(15)24/h5-9,15,17H,2-4,10-12H2,1H3,(H,20,22)(H,21,24)/t15-,17+/m1/s1
• InChIKey: MSDSEVZPKZWBRC-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43560657
• LogD (pH = 7.4): 1.1767759
• Log P: 2.743886
• Molar Refractivity: 95.3425 cm^3
• Polarizability: 37.71305 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -2.89
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3