2-(3-chloro-4-fluorophenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 665111
• Molecular Formular: C17H24ClFN2O2
• Molecular Mass: 342.8360632
• Monoisotopic Mass: 342.15103392
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)COc1cc(c(cc1)F)Cl
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)COc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C17H24ClFN2O2/c1-11(2)13-8-21(9-16(13)20(3)4)17(22)10-23-12-5-6-15(19)14(18)7-12/h5-7,11,13,16H,8-10H2,1-4H3/t13-,16+/m0/s1
• InChIKey: JGFHJADLLASYRL-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(3-chloro-4-fluorophenoxy)acetyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.56894
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37531516
• LogD (pH = 7.4): 1.1848933
• Log P: 2.8584716
• Molar Refractivity: 89.3943 cm^3
• Polarizability: 34.86159 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: 3.16
• LOG S: -4.4
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5