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

• ChemBase ID: 686482
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCn3nc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCn1ccc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-9-11-24(22-16)12-10-20(26)25-14-17-7-8-19(25)15-23(13-17)21(27)18-5-3-2-4-6-18/h2-6,9,11,17,19H,7-8,10,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: OELRLVYVIARPDB-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• Synonyms: (1S*,5R*)-3-benzoyl-6-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3850808
• LogD (pH = 7.4): 1.3861426
• Log P: 1.3861561
• Molar Refractivity: 114.7657 cm^3
• Polarizability: 39.495556 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: 1.26
• LOG S: -2.95
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4