1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 407066
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)CCn2nccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-27-20-7-4-17(5-8-20)13-23-14-18-3-6-19(16-23)25(15-18)21(26)9-12-24-11-2-10-22-24/h2,4-5,7-8,10-11,18-19H,3,6,9,12-16H2,1H3/t18-,19+/m0/s1
• InChIKey: RZJKDHNDVDMRDR-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-(1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0448316
• LogD (pH = 7.4): 0.7210847
• Log P: 1.740519
• Molar Refractivity: 116.3083 cm^3
• Polarizability: 40.778984 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: 2.08
• LOG S: -3.66
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6