2-(3-chloro-4-hydroxyphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 592257
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H25ClN2O2/c1-2-7-20-10-14-3-5-15(20)12-21(11-14)18(23)9-13-4-6-17(22)16(19)8-13/h4,6,8,14-15,22H,2-3,5,7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: RQFDXZKEOKSUSA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: 2-chloro-4-{2-oxo-2-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8782144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29324085
• LogD (pH = 7.4): 1.2388679
• Log P: 1.6183101
• Molar Refractivity: 92.911 cm^3
• Polarizability: 36.19374 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.65
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4