(1R,5R)-6-(cyclobutylmethyl)-3-(3-ethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 385092
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H28N4O/c1-2-15-8-17(20-19-15)18(23)22-11-14-6-7-16(12-22)21(10-14)9-13-4-3-5-13/h8,13-14,16H,2-7,9-12H2,1H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: PQNGMWNJOISYPM-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(3-ethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(5-ethyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.87861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3079373
• LogD (pH = 7.4): 0.19653541
• Log P: 1.5102385
• Molar Refractivity: 92.1276 cm^3
• Polarizability: 35.019 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.79
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4