(1S,5R)-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 671827
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)ccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-11-17(2)26(23-16)20-6-4-5-18(12-20)13-24-14-19-7-8-21(15-24)25(22(19)27)9-10-28-3/h4-6,11-12,19,21H,7-10,13-15H2,1-3H3/t19-,21+/m0/s1
• InChIKey: ASRKICZHLCEOIP-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35065693
• LogD (pH = 7.4): 1.4042246
• Log P: 2.0420868
• Molar Refractivity: 111.2918 cm^3
• Polarizability: 43.15341 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -4.04
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6