(1R,5S,8S)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 464182
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClNO2/c19-15-6-4-14(5-7-15)18(8-1-9-18)17(22)20-10-12-2-3-13(11-20)16(12)21/h4-7,12-13,16,21H,1-3,8-11H2/t12-,13+,16+
• InChIKey: GPDJHUIVKKGROF-VIKVFOODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7482717
• LogD (pH = 7.4): 2.7482724
• Log P: 2.7482724
• Molar Refractivity: 86.4152 cm^3
• Polarizability: 33.934998 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -3.9
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2