2-cyclopentyl-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 609444
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(C(=O)CC2CCCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)CC1CCCC1
• InChI: InChI=1S/C20H29N3O/c24-20(11-16-5-1-2-6-16)23-13-17-8-9-19(15-23)22(12-17)14-18-7-3-4-10-21-18/h3-4,7,10,16-17,19H,1-2,5-6,8-9,11-15H2/t17-,19-/m1/s1
• InChIKey: QWLYBJHMOCZXKY-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-(cyclopentylacetyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63139826
• LogD (pH = 7.4): 2.0879853
• Log P: 2.2800772
• Molar Refractivity: 95.2406 cm^3
• Polarizability: 37.602455 Å^3
• Polar Surface Area: 36.44 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: 2.44
• LOG S: -2.37
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4