(1S,4R)-2-[(3,4-dichlorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 686769
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1[C@@H]2CC[C@H](N1Cc1ccc(c(c1)Cl)Cl)C2
• InChI: InChI=1S/C13H13Cl2NO/c14-11-4-1-8(5-12(11)15)7-16-10-3-2-9(6-10)13(16)17/h1,4-5,9-10H,2-3,6-7H2/t9-,10+/m1/s1
• InChIKey: HRVKWCSOBLZNGK-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2-[(3,4-dichlorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4R)-2-[(3,4-dichlorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S,4R)-2-(3,4-dichlorobenzyl)-2-azabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1504183
• LogD (pH = 7.4): 3.1504183
• Log P: 3.1504183
• Molar Refractivity: 68.4909 cm^3
• Polarizability: 26.763378 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.73
• LOG S: -3.5
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2