4-chloro-2-{[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase ID: 528868
• Molecular Formular: C22H24ClFN2O3S
• Molecular Mass: 450.9539632
• Monoisotopic Mass: 450.11801954
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCOCC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H24ClFN2O3S/c23-16-1-6-21(27)15(11-16)13-26-14-19(30-18-4-2-17(24)3-5-18)12-20(26)22(28)25-7-9-29-10-8-25/h1-6,11,19-20,27H,7-10,12-14H2/t19-,20+/m1/s1
• InChIKey: WYEURYJOJMCTGB-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC Traditional name: 4-chloro-2-{[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}phenol
• Synonyms: 4-chloro-2-{[(2S,4R)-4-[(4-fluorophenyl)thio]-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.393596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4727205
• LogD (pH = 7.4): 3.0310454
• Log P: 3.1307304
• Molar Refractivity: 117.7127 cm^3
• Polarizability: 45.51387 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -3.89
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5