(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 774318
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)c1cc[nH]n1)C
• InChI: InChI=1S/C22H28N4O/c1-16(2)10-12-25-13-17-3-8-20(25)15-26(14-17)22(27)19-6-4-18(5-7-19)21-9-11-23-24-21/h4-7,9-11,17,20H,3,8,12-15H2,1-2H3,(H,23,24)/t17-,20-/m1/s1
• InChIKey: OUHGXSJXAMSGEA-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.655205
• LogD (pH = 7.4): 2.4261851
• Log P: 3.3869498
• Molar Refractivity: 110.3711 cm^3
• Polarizability: 42.87373 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: 2.87
• LOG S: -4.31
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4