(1S,5R)-6-(cyclobutylmethyl)-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 445684
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCc3c[nH]nc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H28N4O2/c24-18(6-2-5-15-9-20-21-10-15)22-12-16-7-8-17(13-22)23(19(16)25)11-14-3-1-4-14/h9-10,14,16-17H,1-8,11-13H2,(H,20,21)/t16-,17+/m0/s1
• InChIKey: HSWSAWMHRUQVHF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.427396
• LogD (pH = 7.4): 1.4275388
• Log P: 1.4275407
• Molar Refractivity: 95.9583 cm^3
• Polarizability: 36.8465 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.1
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6