2-cyclopentyl-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 492453
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)CC2CCCC2)[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)CC1CCCC1
• InChI: InChI=1S/C22H32N2O2/c1-26-21-10-7-18(8-11-21)13-23-14-19-6-9-20(16-23)24(15-19)22(25)12-17-4-2-3-5-17/h7-8,10-11,17,19-20H,2-6,9,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: QTWHRPZBKWYRTJ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(cyclopentylacetyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6411404
• LogD (pH = 7.4): 2.415129
• Log P: 3.2586064
• Molar Refractivity: 104.3829 cm^3
• Polarizability: 41.01898 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.85
• LOG S: -5.09
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5