(1S,5R)-6-(cyclobutylmethyl)-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 504743
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(n4nccc4)cccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C22H26N4O2/c27-21-17-9-10-18(25(21)13-16-5-3-6-16)15-24(14-17)22(28)19-7-1-2-8-20(19)26-12-4-11-23-26/h1-2,4,7-8,11-12,16-18H,3,5-6,9-10,13-15H2/t17-,18+/m0/s1
• InChIKey: BWAYUEQJIKKNPI-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3398156
• LogD (pH = 7.4): 2.3398716
• Log P: 2.3398724
• Molar Refractivity: 107.3792 cm^3
• Polarizability: 41.363144 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -3.61
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4