2-(2-chlorophenoxy)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 524584
• Molecular Formular: C19H25ClN2O2
• Molecular Mass: 348.867
• Monoisotopic Mass: 348.16045573
• SMILES: N1(C(=O)COc2c(Cl)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)COc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O2/c20-17-3-1-2-4-18(17)24-13-19(23)22-11-15-7-8-16(12-22)21(10-15)9-14-5-6-14/h1-4,14-16H,5-13H2/t15-,16-/m1/s1
• InChIKey: TWIRDZBAMTUWBU-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenoxy)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-[(2-chlorophenoxy)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.566832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5098086
• LogD (pH = 7.4): 1.0370196
• Log P: 2.735795
• Molar Refractivity: 94.8397 cm^3
• Polarizability: 37.382843 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: 3.21
• LOG S: -4.49
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5