1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one

• ChemBase ID: 650939
• Molecular Formular: C16H23FN2OS
• Molecular Mass: 310.4300232
• Monoisotopic Mass: 310.15151259
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)CCSCc1ccc(cc1)F)C
• InChI: InChI=1S/C16H23FN2OS/c1-18(2)15-7-9-19(11-15)16(20)8-10-21-12-13-3-5-14(17)6-4-13/h3-6,15H,7-12H2,1-2H3/t15-/m0/s1
• InChIKey: XWHUHLPJIHVPMG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one
• IUPAC Traditional name: 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one
• Synonyms: (3S)-1-{3-[(4-fluorobenzyl)thio]propanoyl}-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.89105517
• LogD (pH = 7.4): 0.77909964
• Log P: 2.2054505
• Molar Refractivity: 86.8044 cm^3
• Polarizability: 33.463734 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -3.87
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6