1-[(1R,5R)-6-{[4-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 597820
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-16(24)22-13-18-6-9-19(15-22)23(14-18)12-17-7-10-21(11-8-17)25-20-4-2-3-5-20/h7-8,10-11,18-20H,2-6,9,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: VUVCCZQZXFALTE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-{[4-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-{[4-(cyclopentyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-acetyl-6-[4-(cyclopentyloxy)benzyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.083746426
• LogD (pH = 7.4): 1.8574535
• Log P: 2.7557733
• Molar Refractivity: 99.6198 cm^3
• Polarizability: 39.175148 Å^3
• Polar Surface Area: 32.78 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: 3.32
• LOG S: -4.53
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4